Molecule SMILES: COC1CC1C1CC1O
Rotational constants A, B, C (GHz): 3.84521, 0.85354, 0.76047
Dipole moment mu (Debye): 2.1166
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1548.4219
Zero-point vibrational energy (Hartree): 0.180724
Internal energy at 0 K (Hartree): -424.174705
Internal energy at 298.15 K (Hartree): -424.164951
Enthalpy at 298.15 K (Hartree): -424.164007
Free energy at 298.15 K (Hartree): -424.210083
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1954.6070763031
Atomization energy at 298.15 K (kcal/mol): -1967.1503537041
Atomization enthalpy at 298.15 K (kcal/mol): -1979.005253732
Atomization free energy at 298.15 K (kcal/mol): -1813.925206084