Molecule SMILES: O=CNC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.68665, 1.21621, 1.19725
Dipole moment mu (Debye): 3.9531
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1054.2137
Zero-point vibrational energy (Hartree): 0.114019
Internal energy at 0 K (Hartree): -453.951939
Internal energy at 298.15 K (Hartree): -453.944515
Enthalpy at 298.15 K (Hartree): -453.94357
Free energy at 298.15 K (Hartree): -453.984925
Heat capacity at 298.15 K (cal/mol K): 27.19
Atomization energy at 0 K (kcal/mol): -1518.296303549
Atomization energy at 298.15 K (kcal/mol): -1526.969105438
Atomization enthalpy at 298.15 K (kcal/mol): -1535.265401927
Atomization free energy at 298.15 K (kcal/mol): -1415.61010328