Molecule SMILES: ON=C1C2NC2C2OC12
Rotational constants A, B, C (GHz): 3.22539, 1.49552, 1.15979
Dipole moment mu (Debye): 3.173
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1021.4401
Zero-point vibrational energy (Hartree): 0.113352
Internal energy at 0 K (Hartree): -453.843781
Internal energy at 298.15 K (Hartree): -453.836753
Enthalpy at 298.15 K (Hartree): -453.835809
Free energy at 298.15 K (Hartree): -453.875192
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1450.426185127
Atomization energy at 298.15 K (kcal/mol): -1459.34748058
Atomization enthalpy at 298.15 K (kcal/mol): -1467.644404578
Atomization free energy at 298.15 K (kcal/mol): -1346.751658183