Molecule SMILES: CC1N=CN(C)C1=O
Rotational constants A, B, C (GHz): 3.35222, 2.05106, 1.38303
Dipole moment mu (Debye): 2.442
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 899.4727
Zero-point vibrational energy (Hartree): 0.131084
Internal energy at 0 K (Hartree): -379.97716
Internal energy at 298.15 K (Hartree): -379.969227
Enthalpy at 298.15 K (Hartree): -379.968282
Free energy at 298.15 K (Hartree): -380.009613
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1574.303991835
Atomization energy at 298.15 K (kcal/mol): -1583.545944387
Atomization enthalpy at 298.15 K (kcal/mol): -1592.43586439
Atomization free energy at 298.15 K (kcal/mol): -1467.295509574