Molecule SMILES: CN(C)C1C2OC2C1=O
Rotational constants A, B, C (GHz): 2.52936, 1.48661, 1.17386
Dipole moment mu (Debye): 2.2647
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1105.4128
Zero-point vibrational energy (Hartree): 0.145451
Internal energy at 0 K (Hartree): -439.031031
Internal energy at 298.15 K (Hartree): -439.022102
Enthalpy at 298.15 K (Hartree): -439.021158
Free energy at 298.15 K (Hartree): -439.065107
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1716.188796807
Atomization energy at 298.15 K (kcal/mol): -1726.5834833921
Atomization enthalpy at 298.15 K (kcal/mol): -1736.659395405
Atomization free energy at 298.15 K (kcal/mol): -1594.438245609