Molecule SMILES: OC1CC=CC11CC1
Rotational constants A, B, C (GHz): 3.04296, 2.13018, 1.54389
Dipole moment mu (Debye): 1.358
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 876.8835
Zero-point vibrational energy (Hartree): 0.154645
Internal energy at 0 K (Hartree): -347.800501
Internal energy at 298.15 K (Hartree): -347.7931
Enthalpy at 298.15 K (Hartree): -347.792155
Free energy at 298.15 K (Hartree): -347.832079
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1760.657222092
Atomization energy at 298.15 K (kcal/mol): -1772.011369938
Atomization enthalpy at 298.15 K (kcal/mol): -1782.087281951
Atomization free energy at 298.15 K (kcal/mol): -1640.3449215221