Molecule SMILES: OC1(CNC1=N)C=O
Rotational constants A, B, C (GHz): 3.21549, 1.76742, 1.57918
Dipole moment mu (Debye): 4.3274
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 850.1613
Zero-point vibrational energy (Hartree): 0.106358
Internal energy at 0 K (Hartree): -415.850581
Internal energy at 298.15 K (Hartree): -415.843014
Enthalpy at 298.15 K (Hartree): -415.842069
Free energy at 298.15 K (Hartree): -415.882429
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1358.541297275
Atomization energy at 298.15 K (kcal/mol): -1366.235185124
Atomization enthalpy at 298.15 K (kcal/mol): -1373.939113117
Atomization free energy at 298.15 K (kcal/mol): -1264.268110169