Molecule SMILES: N=C1OC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.83983, 1.70944, 1.22544
Dipole moment mu (Debye): 5.4165
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 986.6776
Zero-point vibrational energy (Hartree): 0.114225
Internal energy at 0 K (Hartree): -453.936633
Internal energy at 298.15 K (Hartree): -453.929463
Enthalpy at 298.15 K (Hartree): -453.928519
Free energy at 298.15 K (Hartree): -453.968581
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1508.691650795
Atomization energy at 298.15 K (kcal/mol): -1517.52383997
Atomization enthalpy at 298.15 K (kcal/mol): -1525.820763968
Atomization free energy at 298.15 K (kcal/mol): -1405.354096184