Molecule SMILES: OC1C2CC3CC1C2C3
Rotational constants A, B, C (GHz): 2.91253, 1.68718, 1.66968
Dipole moment mu (Debye): 1.2612
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 947.3876
Zero-point vibrational energy (Hartree): 0.187166
Internal energy at 0 K (Hartree): -387.105797
Internal energy at 298.15 K (Hartree): -387.098989
Enthalpy at 298.15 K (Hartree): -387.098045
Free energy at 298.15 K (Hartree): -387.136467
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -2048.042538894
Atomization energy at 298.15 K (kcal/mol): -2062.4350853181
Atomization enthalpy at 298.15 K (kcal/mol): -2074.289985346
Atomization free energy at 298.15 K (kcal/mol): -1904.662379975