Molecule SMILES: CC1C2C=CCC12CO
Rotational constants A, B, C (GHz): 2.45804, 1.39971, 1.19213
Dipole moment mu (Debye): 1.2619
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1160.3868
Zero-point vibrational energy (Hartree): 0.182748
Internal energy at 0 K (Hartree): -387.085425
Internal energy at 298.15 K (Hartree): -387.076508
Enthalpy at 298.15 K (Hartree): -387.075563
Free energy at 298.15 K (Hartree): -387.118735
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -2035.2589255461
Atomization energy at 298.15 K (kcal/mol): -2048.3280554891
Atomization enthalpy at 298.15 K (kcal/mol): -2060.182328008
Atomization free energy at 298.15 K (kcal/mol): -1893.5353903871