Molecule SMILES: ON=C1C2NC2C1O
Rotational constants A, B, C (GHz): 3.64958, 1.8211, 1.37468
Dipole moment mu (Debye): 2.7895
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 869.6187
Zero-point vibrational energy (Hartree): 0.106974
Internal energy at 0 K (Hartree): -415.752282
Internal energy at 298.15 K (Hartree): -415.745125
Enthalpy at 298.15 K (Hartree): -415.74418
Free energy at 298.15 K (Hartree): -415.783651
Heat capacity at 298.15 K (cal/mol K): 27.104
Atomization energy at 0 K (kcal/mol): -1296.857790084
Atomization energy at 298.15 K (kcal/mol): -1304.808956623
Atomization enthalpy at 298.15 K (kcal/mol): -1312.512884616
Atomization free energy at 298.15 K (kcal/mol): -1202.284026167