Molecule SMILES: O=C1CC=CC2CC1C2
Rotational constants A, B, C (GHz): 2.5075, 1.79941, 1.28485
Dipole moment mu (Debye): 2.8028
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1022.2005
Zero-point vibrational energy (Hartree): 0.161582
Internal energy at 0 K (Hartree): -385.905251
Internal energy at 298.15 K (Hartree): -385.897817
Enthalpy at 298.15 K (Hartree): -385.896873
Free energy at 298.15 K (Hartree): -385.937258
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1922.5407388941
Atomization energy at 298.15 K (kcal/mol): -1934.7633591961
Atomization enthalpy at 298.15 K (kcal/mol): -1945.432267214
Atomization free energy at 298.15 K (kcal/mol): -1793.37052128