Molecule SMILES: O=C1C=C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.54969, 1.67257, 1.36976
Dipole moment mu (Debye): 4.1422
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 939.6568
Zero-point vibrational energy (Hartree): 0.138221
Internal energy at 0 K (Hartree): -384.66283
Internal energy at 298.15 K (Hartree): -384.656399
Enthalpy at 298.15 K (Hartree): -384.655455
Free energy at 298.15 K (Hartree): -384.693408
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1770.761999519
Atomization energy at 298.15 K (kcal/mol): -1781.8369058601
Atomization enthalpy at 298.15 K (kcal/mol): -1791.319821868
Atomization free energy at 298.15 K (kcal/mol): -1654.0660333161