Molecule SMILES: C1=CNC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.83161, 2.08441, 1.38343
Dipole moment mu (Debye): 2.0008
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 838.3
Zero-point vibrational energy (Hartree): 0.110545
Internal energy at 0 K (Hartree): -378.774679
Internal energy at 298.15 K (Hartree): -378.768029
Enthalpy at 298.15 K (Hartree): -378.767085
Free energy at 298.15 K (Hartree): -378.805582
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1447.58796192
Atomization energy at 298.15 K (kcal/mol): -1455.8579030311
Atomization enthalpy at 298.15 K (kcal/mol): -1463.562458533
Atomization free energy at 298.15 K (kcal/mol): -1352.977802481