Molecule SMILES: CC1NC(=O)N(C)C=C1
Rotational constants A, B, C (GHz): 2.86012, 1.40168, 1.02192
Dipole moment mu (Debye): 3.078
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1198.8717
Zero-point vibrational energy (Hartree): 0.160394
Internal energy at 0 K (Hartree): -419.267118
Internal energy at 298.15 K (Hartree): -419.257974
Enthalpy at 298.15 K (Hartree): -419.257029
Free energy at 298.15 K (Hartree): -419.301825
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1852.064575595
Atomization energy at 298.15 K (kcal/mol): -1863.212900489
Atomization enthalpy at 298.15 K (kcal/mol): -1873.881180998
Atomization free energy at 298.15 K (kcal/mol): -1723.972418443