Molecule SMILES: CCC12COC1(C)C2C
Rotational constants A, B, C (GHz): 2.12365, 1.41633, 1.11124
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1263.696
Zero-point vibrational energy (Hartree): 0.203809
Internal energy at 0 K (Hartree): -388.264095
Internal energy at 298.15 K (Hartree): -388.253977
Enthalpy at 298.15 K (Hartree): -388.253033
Free energy at 298.15 K (Hartree): -388.298815
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -2147.033338662
Atomization energy at 298.15 K (kcal/mol): -2161.1259357841
Atomization enthalpy at 298.15 K (kcal/mol): -2174.166827822
Atomization free energy at 298.15 K (kcal/mol): -1992.823629421