Molecule SMILES: CC1(CO)OC1C1CC1
Rotational constants A, B, C (GHz): 3.91755, 0.84747, 0.81267
Dipole moment mu (Debye): 2.1571
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1507.8906
Zero-point vibrational energy (Hartree): 0.180745
Internal energy at 0 K (Hartree): -424.194018
Internal energy at 298.15 K (Hartree): -424.184244
Enthalpy at 298.15 K (Hartree): -424.1833
Free energy at 298.15 K (Hartree): -424.229059
Heat capacity at 298.15 K (cal/mol K): 36.241
Atomization energy at 0 K (kcal/mol): -1966.7261576201
Atomization energy at 298.15 K (kcal/mol): -1979.256884841
Atomization enthalpy at 298.15 K (kcal/mol): -1991.111784869
Atomization free energy at 298.15 K (kcal/mol): -1825.832816868