Molecule SMILES: OC12C3CC3C1C2C=O
Rotational constants A, B, C (GHz): 2.36181, 1.57386, 1.19991
Dipole moment mu (Debye): 2.3245
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1064.0639
Zero-point vibrational energy (Hartree): 0.133942
Internal energy at 0 K (Hartree): -421.744911
Internal energy at 298.15 K (Hartree): -421.736837
Enthalpy at 298.15 K (Hartree): -421.735893
Free energy at 298.15 K (Hartree): -421.777872
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1685.5927129851
Atomization energy at 298.15 K (kcal/mol): -1695.6359945301
Atomization enthalpy at 298.15 K (kcal/mol): -1705.118910538
Atomization free energy at 298.15 K (kcal/mol): -1570.1360770571