Molecule SMILES: CCC1(O)CCC=C1C
Rotational constants A, B, C (GHz): 2.11261, 1.44648, 1.12509
Dipole moment mu (Debye): 1.4019
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1248.8895
Zero-point vibrational energy (Hartree): 0.204605
Internal energy at 0 K (Hartree): -388.317115
Internal energy at 298.15 K (Hartree): -388.307032
Enthalpy at 298.15 K (Hartree): -388.306088
Free energy at 298.15 K (Hartree): -388.35159
Heat capacity at 298.15 K (cal/mol K): 38.333
Atomization energy at 0 K (kcal/mol): -2180.3038658421
Atomization energy at 298.15 K (kcal/mol): -2194.418425779
Atomization enthalpy at 298.15 K (kcal/mol): -2207.459317817
Atomization free energy at 298.15 K (kcal/mol): -2025.940416896