Molecule SMILES: OC1CC2CC2C1
Rotational constants A, B, C (GHz): 4.20324, 2.60118, 2.41753
Dipole moment mu (Debye): 1.4434
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 658.3646
Zero-point vibrational energy (Hartree): 0.150618
Internal energy at 0 K (Hartree): -309.718089
Internal energy at 298.15 K (Hartree): -309.711866
Enthalpy at 298.15 K (Hartree): -309.710922
Free energy at 298.15 K (Hartree): -309.747687
Heat capacity at 298.15 K (cal/mol K): 25.05
Atomization energy at 0 K (kcal/mol): -1612.791001332
Atomization energy at 298.15 K (kcal/mol): -1623.995174527
Atomization enthalpy at 298.15 K (kcal/mol): -1633.479345553
Atomization free energy at 298.15 K (kcal/mol): -1500.363351347