Molecule SMILES: OC1C2CC3=CCC1C23
Rotational constants A, B, C (GHz): 2.296, 2.19244, 1.73949
Dipole moment mu (Debye): 1.0381
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 894.0806
Zero-point vibrational energy (Hartree): 0.161654
Internal energy at 0 K (Hartree): -385.836977
Internal energy at 298.15 K (Hartree): -385.83012
Enthalpy at 298.15 K (Hartree): -385.829176
Free energy at 298.15 K (Hartree): -385.867696
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1879.698189428
Atomization energy at 298.15 K (kcal/mol): -1892.2828824231
Atomization enthalpy at 298.15 K (kcal/mol): -1902.951790441
Atomization free energy at 298.15 K (kcal/mol): -1749.7197402221