Molecule SMILES: N=C1OCC1CNC=O
Rotational constants A, B, C (GHz): 3.86113, 0.89718, 0.75703
Dipole moment mu (Debye): 3.0514
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1433.6052
Zero-point vibrational energy (Hartree): 0.136921
Internal energy at 0 K (Hartree): -455.16756
Internal energy at 298.15 K (Hartree): -455.158928
Enthalpy at 298.15 K (Hartree): -455.157984
Free energy at 298.15 K (Hartree): -455.202259
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1653.257801724
Atomization energy at 298.15 K (kcal/mol): -1662.949678229
Atomization enthalpy at 298.15 K (kcal/mol): -1672.432594237
Atomization free energy at 298.15 K (kcal/mol): -1538.2755626