Molecule SMILES: O=CC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.1889, 1.25233, 1.02444
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1166.3929
Zero-point vibrational energy (Hartree): 0.135443
Internal energy at 0 K (Hartree): -421.786526
Internal energy at 298.15 K (Hartree): -421.778631
Enthalpy at 298.15 K (Hartree): -421.777686
Free energy at 298.15 K (Hartree): -421.820098
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1711.70650002
Atomization energy at 298.15 K (kcal/mol): -1721.862105676
Atomization enthalpy at 298.15 K (kcal/mol): -1731.344394175
Atomization free energy at 298.15 K (kcal/mol): -1596.633272091