Molecule SMILES: OC12C3C4C1C4(C=O)C23
Rotational constants A, B, C (GHz): 3.95262, 1.24575, 1.16691
Dipole moment mu (Debye): 2.3688
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1051.2091
Zero-point vibrational energy (Hartree): 0.110715
Internal energy at 0 K (Hartree): -420.519263
Internal energy at 298.15 K (Hartree): -420.511936
Enthalpy at 298.15 K (Hartree): -420.510991
Free energy at 298.15 K (Hartree): -420.551082
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1544.3391820671
Atomization energy at 298.15 K (kcal/mol): -1553.074107347
Atomization enthalpy at 298.15 K (kcal/mol): -1561.370403836
Atomization free energy at 298.15 K (kcal/mol): -1441.536892633