Molecule SMILES: OC12CC1CCC2C=O
Rotational constants A, B, C (GHz): 2.49299, 1.61252, 1.19731
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1075.3317
Zero-point vibrational energy (Hartree): 0.159196
Internal energy at 0 K (Hartree): -423.03581
Internal energy at 298.15 K (Hartree): -423.027554
Enthalpy at 298.15 K (Hartree): -423.02661
Free energy at 298.15 K (Hartree): -423.06857
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1867.7918336621
Atomization energy at 298.15 K (kcal/mol): -1879.498014057
Atomization enthalpy at 298.15 K (kcal/mol): -1890.166922075
Atomization free energy at 298.15 K (kcal/mol): -1738.8381066531