Molecule SMILES: CC1(O)CC=CCC1O
Rotational constants A, B, C (GHz): 2.20617, 1.62636, 1.40333
Dipole moment mu (Debye): 1.7815
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1068.9516
Zero-point vibrational energy (Hartree): 0.181933
Internal energy at 0 K (Hartree): -424.244781
Internal energy at 298.15 K (Hartree): -424.235611
Enthalpy at 298.15 K (Hartree): -424.234667
Free energy at 298.15 K (Hartree): -424.277681
Heat capacity at 298.15 K (cal/mol K): 36.395
Atomization energy at 0 K (kcal/mol): -1998.5803969871
Atomization energy at 298.15 K (kcal/mol): -2011.4901396441
Atomization enthalpy at 298.15 K (kcal/mol): -2023.345039672
Atomization free energy at 298.15 K (kcal/mol): -1856.343559466