Molecule SMILES: CC1NC(=O)NC=C1C
Rotational constants A, B, C (GHz): 2.84094, 1.34806, 1.01618
Dipole moment mu (Debye): 3.5168
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1202.9415
Zero-point vibrational energy (Hartree): 0.160532
Internal energy at 0 K (Hartree): -419.275982
Internal energy at 298.15 K (Hartree): -419.266974
Enthalpy at 298.15 K (Hartree): -419.26603
Free energy at 298.15 K (Hartree): -419.309743
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1857.626815371
Atomization energy at 298.15 K (kcal/mol): -1868.860481489
Atomization enthalpy at 298.15 K (kcal/mol): -1879.529389507
Atomization free energy at 298.15 K (kcal/mol): -1728.941034705