Molecule SMILES: OC1C2NC2C1C=O
Rotational constants A, B, C (GHz): 3.04548, 2.24399, 1.75783
Dipole moment mu (Debye): 4.3712
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 780.7186
Zero-point vibrational energy (Hartree): 0.11867
Internal energy at 0 K (Hartree): -399.751242
Internal energy at 298.15 K (Hartree): -399.744139
Enthalpy at 298.15 K (Hartree): -399.743195
Free energy at 298.15 K (Hartree): -399.782615
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1444.809352068
Atomization energy at 298.15 K (kcal/mol): -1453.683584346
Atomization enthalpy at 298.15 K (kcal/mol): -1461.981135853
Atomization free energy at 298.15 K (kcal/mol): -1343.86072422