Molecule SMILES: COCC1NC1(C)C=O
Rotational constants A, B, C (GHz): 3.11626, 0.87714, 0.84257
Dipole moment mu (Debye): 2.4802
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1485.5935
Zero-point vibrational energy (Hartree): 0.168138
Internal energy at 0 K (Hartree): -440.261654
Internal energy at 298.15 K (Hartree): -440.25129
Enthalpy at 298.15 K (Hartree): -440.250346
Free energy at 298.15 K (Hartree): -440.298035
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1860.5641850001
Atomization energy at 298.15 K (kcal/mol): -1871.835501658
Atomization enthalpy at 298.15 K (kcal/mol): -1883.097405681
Atomization free energy at 298.15 K (kcal/mol): -1726.8890802751