Molecule SMILES: OC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.47406, 2.93763, 2.13806
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 636.5156
Zero-point vibrational energy (Hartree): 0.126687
Internal energy at 0 K (Hartree): -308.50658
Internal energy at 298.15 K (Hartree): -308.500593
Enthalpy at 298.15 K (Hartree): -308.499648
Free energy at 298.15 K (Hartree): -308.53603
Heat capacity at 298.15 K (cal/mol K): 23.716
Atomization energy at 0 K (kcal/mol): -1480.409820165
Atomization energy at 298.15 K (kcal/mol): -1489.984979996
Atomization enthalpy at 298.15 K (kcal/mol): -1498.282531503
Atomization free energy at 298.15 K (kcal/mol): -1381.26026062