Molecule SMILES: OC1CC11C2CC1C=C2
Rotational constants A, B, C (GHz): 3.40955, 1.37954, 1.27735
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1053.3697
Zero-point vibrational energy (Hartree): 0.159551
Internal energy at 0 K (Hartree): -385.823725
Internal energy at 298.15 K (Hartree): -385.815973
Enthalpy at 298.15 K (Hartree): -385.815029
Free energy at 298.15 K (Hartree): -385.855682
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1871.3824401601
Atomization energy at 298.15 K (kcal/mol): -1883.4055126
Atomization enthalpy at 298.15 K (kcal/mol): -1894.074420618
Atomization free energy at 298.15 K (kcal/mol): -1742.1808470961