Molecule SMILES: OC1CCC2CC12
Rotational constants A, B, C (GHz): 4.25499, 2.69194, 1.99803
Dipole moment mu (Debye): 1.5871
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 691.3732
Zero-point vibrational energy (Hartree): 0.150654
Internal energy at 0 K (Hartree): -309.718177
Internal energy at 298.15 K (Hartree): -309.711849
Enthalpy at 298.15 K (Hartree): -309.710905
Free energy at 298.15 K (Hartree): -309.748
Heat capacity at 298.15 K (cal/mol K): 25.221
Atomization energy at 0 K (kcal/mol): -1612.846222124
Atomization energy at 298.15 K (kcal/mol): -1623.984506874
Atomization enthalpy at 298.15 K (kcal/mol): -1633.4686779
Atomization free energy at 298.15 K (kcal/mol): -1500.559761664