Molecule SMILES: N=C1OC2C1NCC2=O
Rotational constants A, B, C (GHz): 3.2164, 1.50248, 1.22347
Dipole moment mu (Debye): 1.3846
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 995.0147
Zero-point vibrational energy (Hartree): 0.114162
Internal energy at 0 K (Hartree): -453.946421
Internal energy at 298.15 K (Hartree): -453.9392
Enthalpy at 298.15 K (Hartree): -453.938256
Free energy at 298.15 K (Hartree): -453.978518
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1514.833708887
Atomization energy at 298.15 K (kcal/mol): -1523.6338951031
Atomization enthalpy at 298.15 K (kcal/mol): -1531.930819101
Atomization free energy at 298.15 K (kcal/mol): -1411.589653117