Molecule SMILES: CC1(CO)NC1C=O
Rotational constants A, B, C (GHz): 3.21935, 1.38604, 1.17276
Dipole moment mu (Debye): 4.5758
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1059.5969
Zero-point vibrational energy (Hartree): 0.139906
Internal energy at 0 K (Hartree): -400.97997
Internal energy at 298.15 K (Hartree): -400.971008
Enthalpy at 298.15 K (Hartree): -400.970063
Free energy at 298.15 K (Hartree): -401.013573
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1587.995610706
Atomization energy at 298.15 K (kcal/mol): -1597.480409241
Atomization enthalpy at 298.15 K (kcal/mol): -1606.963325249
Atomization free energy at 298.15 K (kcal/mol): -1475.075366156