Molecule SMILES: CC1NC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.42716, 1.93364, 1.35605
Dipole moment mu (Debye): 3.2921
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 905.1202
Zero-point vibrational energy (Hartree): 0.132604
Internal energy at 0 K (Hartree): -379.982595
Internal energy at 298.15 K (Hartree): -379.975029
Enthalpy at 298.15 K (Hartree): -379.974084
Free energy at 298.15 K (Hartree): -380.014951
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1577.71450325
Atomization energy at 298.15 K (kcal/mol): -1587.186751605
Atomization enthalpy at 298.15 K (kcal/mol): -1596.076671608
Atomization free energy at 298.15 K (kcal/mol): -1470.645152616