Molecule SMILES: COC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.54153, 1.53428, 1.45457
Dipole moment mu (Debye): 0.9582
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 962.7649
Zero-point vibrational energy (Hartree): 0.179197
Internal energy at 0 K (Hartree): -348.986247
Internal energy at 298.15 K (Hartree): -348.979012
Enthalpy at 298.15 K (Hartree): -348.978067
Free energy at 298.15 K (Hartree): -349.017611
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1876.871888892
Atomization energy at 298.15 K (kcal/mol): -1890.10730872
Atomization enthalpy at 298.15 K (kcal/mol): -1901.369212743
Atomization free energy at 298.15 K (kcal/mol): -1743.054339624