Molecule SMILES: CC1OC1C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.91172, 0.95187, 0.89885
Dipole moment mu (Debye): 2.3079
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1352.9918
Zero-point vibrational energy (Hartree): 0.14654
Internal energy at 0 K (Hartree): -439.053393
Internal energy at 298.15 K (Hartree): -439.044479
Enthalpy at 298.15 K (Hartree): -439.043535
Free energy at 298.15 K (Hartree): -439.087816
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1730.2211530651
Atomization energy at 298.15 K (kcal/mol): -1740.625252285
Atomization enthalpy at 298.15 K (kcal/mol): -1750.701164298
Atomization free energy at 298.15 K (kcal/mol): -1608.68834749