Molecule SMILES: CC12OC1CC2C1CC1
Rotational constants A, B, C (GHz): 2.89044, 1.24072, 1.01802
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1257.1149
Zero-point vibrational energy (Hartree): 0.181815
Internal energy at 0 K (Hartree): -387.046896
Internal energy at 298.15 K (Hartree): -387.038147
Enthalpy at 298.15 K (Hartree): -387.037203
Free energy at 298.15 K (Hartree): -387.08044
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -2011.0816312851
Atomization energy at 298.15 K (kcal/mol): -2024.25618274
Atomization enthalpy at 298.15 K (kcal/mol): -2036.111082768
Atomization free energy at 298.15 K (kcal/mol): -1869.504933232