Molecule SMILES: NC1=C(ON=N1)C1CO1
Rotational constants A, B, C (GHz): 3.2025, 1.43323, 1.05469
Dipole moment mu (Debye): 3.9035
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1065.9456
Zero-point vibrational energy (Hartree): 0.10098
Internal energy at 0 K (Hartree): -469.949967
Internal energy at 298.15 K (Hartree): -469.942355
Enthalpy at 298.15 K (Hartree): -469.941411
Free energy at 298.15 K (Hartree): -469.982573
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1368.454684457
Atomization energy at 298.15 K (kcal/mol): -1376.120334401
Atomization enthalpy at 298.15 K (kcal/mol): -1383.824262394
Atomization free energy at 298.15 K (kcal/mol): -1271.907404735