Molecule SMILES: N=C1C2OCC2N1C=O
Rotational constants A, B, C (GHz): 3.10359, 1.45509, 1.11099
Dipole moment mu (Debye): 4.7378
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1054.0394
Zero-point vibrational energy (Hartree): 0.113174
Internal energy at 0 K (Hartree): -453.925694
Internal energy at 298.15 K (Hartree): -453.918168
Enthalpy at 298.15 K (Hartree): -453.917224
Free energy at 298.15 K (Hartree): -453.958228
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1501.8273298441
Atomization energy at 298.15 K (kcal/mol): -1510.436125815
Atomization enthalpy at 298.15 K (kcal/mol): -1518.733049813
Atomization free energy at 298.15 K (kcal/mol): -1398.857495507