Molecule SMILES: OC1CC2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.3751, 2.00558, 1.37661
Dipole moment mu (Debye): 4.6532
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 951.5456
Zero-point vibrational energy (Hartree): 0.13717
Internal energy at 0 K (Hartree): -421.821682
Internal energy at 298.15 K (Hartree): -421.814438
Enthalpy at 298.15 K (Hartree): -421.813494
Free energy at 298.15 K (Hartree): -421.853381
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1733.7672064241
Atomization energy at 298.15 K (kcal/mol): -1744.331320439
Atomization enthalpy at 298.15 K (kcal/mol): -1753.814236447
Atomization free energy at 298.15 K (kcal/mol): -1617.5186541381