Molecule SMILES: CC1(C)OC1C1CC1O
Rotational constants A, B, C (GHz): 3.18387, 0.9588, 0.86997
Dipole moment mu (Debye): 3.0197
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1436.9382
Zero-point vibrational energy (Hartree): 0.179569
Internal energy at 0 K (Hartree): -424.195523
Internal energy at 298.15 K (Hartree): -424.185514
Enthalpy at 298.15 K (Hartree): -424.18457
Free energy at 298.15 K (Hartree): -424.230659
Heat capacity at 298.15 K (cal/mol K): 37.276
Atomization energy at 0 K (kcal/mol): -1967.6705586651
Atomization energy at 298.15 K (kcal/mol): -1980.053821271
Atomization enthalpy at 298.15 K (kcal/mol): -1991.908721299
Atomization free energy at 298.15 K (kcal/mol): -1826.836831268