Molecule SMILES: OC1CC=CC1
Rotational constants A, B, C (GHz): 5.80128, 3.66753, 2.83902
Dipole moment mu (Debye): 1.4817
Isotropic polarizability alpha (Bohr^3): 53.91
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 510.4532
Zero-point vibrational energy (Hartree): 0.120948
Internal energy at 0 K (Hartree): -270.441325
Internal energy at 298.15 K (Hartree): -270.435739
Enthalpy at 298.15 K (Hartree): -270.434794
Free energy at 298.15 K (Hartree): -270.470141
Heat capacity at 298.15 K (cal/mol K): 21.267
Atomization energy at 0 K (kcal/mol): -1343.309771318
Atomization energy at 298.15 K (kcal/mol): -1352.247382005
Atomization enthalpy at 298.15 K (kcal/mol): -1359.952565016
Atomization free energy at 298.15 K (kcal/mol): -1252.889489472