Molecule SMILES: N=C1OC2CC1NC2=O
Rotational constants A, B, C (GHz): 3.15812, 1.52625, 1.50217
Dipole moment mu (Debye): 2.7018
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 923.1103
Zero-point vibrational energy (Hartree): 0.11606
Internal energy at 0 K (Hartree): -453.988508
Internal energy at 298.15 K (Hartree): -453.981997
Enthalpy at 298.15 K (Hartree): -453.981052
Free energy at 298.15 K (Hartree): -454.019385
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1541.2436801701
Atomization energy at 298.15 K (kcal/mol): -1550.489397776
Atomization enthalpy at 298.15 K (kcal/mol): -1558.785694265
Atomization free energy at 298.15 K (kcal/mol): -1437.2340634201