Molecule SMILES: OC12CC1CC1CC21
Rotational constants A, B, C (GHz): 3.37652, 2.11756, 1.75543
Dipole moment mu (Debye): 1.5807
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 820.1676
Zero-point vibrational energy (Hartree): 0.155316
Internal energy at 0 K (Hartree): -347.778713
Internal energy at 298.15 K (Hartree): -347.771971
Enthalpy at 298.15 K (Hartree): -347.771027
Free energy at 298.15 K (Hartree): -347.809024
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1746.985056
Atomization energy at 298.15 K (kcal/mol): -1758.752732277
Atomization enthalpy at 298.15 K (kcal/mol): -1768.829271799
Atomization free energy at 298.15 K (kcal/mol): -1625.8777015271