Molecule SMILES: CC1OC1(C)C=O
Rotational constants A, B, C (GHz): 5.02384, 1.84645, 1.66535
Dipole moment mu (Debye): 2.6666
Isotropic polarizability alpha (Bohr^3): 58.73
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 791.4555
Zero-point vibrational energy (Hartree): 0.121864
Internal energy at 0 K (Hartree): -345.653983
Internal energy at 298.15 K (Hartree): -345.646061
Enthalpy at 298.15 K (Hartree): -345.645117
Free energy at 298.15 K (Hartree): -345.686105
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1436.230676529
Atomization energy at 298.15 K (kcal/mol): -1444.590978936
Atomization enthalpy at 298.15 K (kcal/mol): -1452.889157952
Atomization free energy at 298.15 K (kcal/mol): -1338.50179736