Molecule SMILES: COC12CC1CC2C
Rotational constants A, B, C (GHz): 2.92787, 1.88138, 1.43518
Dipole moment mu (Debye): 0.8976
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 970.9918
Zero-point vibrational energy (Hartree): 0.176127
Internal energy at 0 K (Hartree): -348.967196
Internal energy at 298.15 K (Hartree): -348.958731
Enthalpy at 298.15 K (Hartree): -348.957787
Free energy at 298.15 K (Hartree): -348.999883
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1864.917214933
Atomization energy at 298.15 K (kcal/mol): -1877.380798691
Atomization enthalpy at 298.15 K (kcal/mol): -1888.643330223
Atomization free energy at 298.15 K (kcal/mol): -1731.929860072