Molecule SMILES: OC12CC1CC1CC1C2
Rotational constants A, B, C (GHz): 2.95686, 1.46579, 1.20503
Dipole moment mu (Debye): 1.0849
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1103.6145
Zero-point vibrational energy (Hartree): 0.18439
Internal energy at 0 K (Hartree): -387.071109
Internal energy at 298.15 K (Hartree): -387.063292
Enthalpy at 298.15 K (Hartree): -387.062348
Free energy at 298.15 K (Hartree): -387.102832
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -2026.275506702
Atomization energy at 298.15 K (kcal/mol): -2040.0348965451
Atomization enthalpy at 298.15 K (kcal/mol): -2051.889796573
Atomization free energy at 298.15 K (kcal/mol): -1883.55611476