Molecule SMILES: ON=C1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.4174, 1.53138, 1.31196
Dipole moment mu (Debye): 1.7182
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 958.2346
Zero-point vibrational energy (Hartree): 0.113917
Internal energy at 0 K (Hartree): -453.817134
Internal energy at 298.15 K (Hartree): -453.810524
Enthalpy at 298.15 K (Hartree): -453.80958
Free energy at 298.15 K (Hartree): -453.848124
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1433.704952804
Atomization energy at 298.15 K (kcal/mol): -1442.888547019
Atomization enthalpy at 298.15 K (kcal/mol): -1451.185471017
Atomization free energy at 298.15 K (kcal/mol): -1329.766244571