Molecule SMILES: N=C1NC=CCC(=O)N1
Rotational constants A, B, C (GHz): 2.36653, 1.73882, 1.06241
Dipole moment mu (Debye): 4.7626
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1083.8767
Zero-point vibrational energy (Hartree): 0.127318
Internal energy at 0 K (Hartree): -434.11914
Internal energy at 298.15 K (Hartree): -434.1114
Enthalpy at 298.15 K (Hartree): -434.110456
Free energy at 298.15 K (Hartree): -434.151639
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1610.945497363
Atomization energy at 298.15 K (kcal/mol): -1620.3085591521
Atomization enthalpy at 298.15 K (kcal/mol): -1629.198479155
Atomization free energy at 298.15 K (kcal/mol): -1501.216136078