Molecule SMILES: O=CC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.14474, 1.18204, 1.07947
Dipole moment mu (Debye): 3.0054
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1149.2958
Zero-point vibrational energy (Hartree): 0.161023
Internal energy at 0 K (Hartree): -385.864754
Internal energy at 298.15 K (Hartree): -385.857565
Enthalpy at 298.15 K (Hartree): -385.856621
Free energy at 298.15 K (Hartree): -385.896858
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1897.1285069211
Atomization energy at 298.15 K (kcal/mol): -1909.504866928
Atomization enthalpy at 298.15 K (kcal/mol): -1920.173774946
Atomization free energy at 298.15 K (kcal/mol): -1768.01915768