Molecule SMILES: CCC1=CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.12471, 1.09513, 0.99299
Dipole moment mu (Debye): 1.1843
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1315.9762
Zero-point vibrational energy (Hartree): 0.182145
Internal energy at 0 K (Hartree): -387.093149
Internal energy at 298.15 K (Hartree): -387.08413
Enthalpy at 298.15 K (Hartree): -387.083186
Free energy at 298.15 K (Hartree): -387.126782
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -2040.105805062
Atomization energy at 298.15 K (kcal/mol): -2053.1109290871
Atomization enthalpy at 298.15 K (kcal/mol): -2064.965829115
Atomization free energy at 298.15 K (kcal/mol): -1898.5849553101