Molecule SMILES: CC1COCC=C1
Rotational constants A, B, C (GHz): 4.77072, 2.3799, 1.72725
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 756.3179
Zero-point vibrational energy (Hartree): 0.149678
Internal energy at 0 K (Hartree): -309.726244
Internal energy at 298.15 K (Hartree): -309.719536
Enthalpy at 298.15 K (Hartree): -309.718592
Free energy at 298.15 K (Hartree): -309.756595
Heat capacity at 298.15 K (cal/mol K): 25.614
Atomization energy at 0 K (kcal/mol): -1617.908337227
Atomization energy at 298.15 K (kcal/mol): -1628.808168557
Atomization enthalpy at 298.15 K (kcal/mol): -1638.292339583
Atomization free energy at 298.15 K (kcal/mol): -1505.953201519