Molecule SMILES: CC(O)C1=NC(C)=CO1
Rotational constants A, B, C (GHz): 4.06753, 0.9669, 0.92443
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1351.5829
Zero-point vibrational energy (Hartree): 0.146667
Internal energy at 0 K (Hartree): -439.127151
Internal energy at 298.15 K (Hartree): -439.117888
Enthalpy at 298.15 K (Hartree): -439.116944
Free energy at 298.15 K (Hartree): -439.161763
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1776.5049618871
Atomization energy at 298.15 K (kcal/mol): -1786.690060466
Atomization enthalpy at 298.15 K (kcal/mol): -1796.765972479
Atomization free energy at 298.15 K (kcal/mol): -1655.090755513