Molecule SMILES: OC12C3C4C3C1C(=O)C24
Rotational constants A, B, C (GHz): 2.76879, 1.95456, 1.52312
Dipole moment mu (Debye): 1.9226
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 872.2032
Zero-point vibrational energy (Hartree): 0.112532
Internal energy at 0 K (Hartree): -420.558078
Internal energy at 298.15 K (Hartree): -420.551369
Enthalpy at 298.15 K (Hartree): -420.550425
Free energy at 298.15 K (Hartree): -420.589027
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1568.6959439021
Atomization energy at 298.15 K (kcal/mol): -1577.8186697441
Atomization enthalpy at 298.15 K (kcal/mol): -1586.115593742
Atomization free energy at 298.15 K (kcal/mol): -1465.3477216381