Molecule SMILES: CC(O)C1=CN=C(N)O1
Rotational constants A, B, C (GHz): 3.4399, 1.05586, 0.96433
Dipole moment mu (Debye): 2.3345
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1270.0482
Zero-point vibrational energy (Hartree): 0.136143
Internal energy at 0 K (Hartree): -455.180456
Internal energy at 298.15 K (Hartree): -455.171495
Enthalpy at 298.15 K (Hartree): -455.170551
Free energy at 298.15 K (Hartree): -455.214404
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1661.3501577881
Atomization energy at 298.15 K (kcal/mol): -1670.8355838321
Atomization enthalpy at 298.15 K (kcal/mol): -1680.31849984
Atomization free energy at 298.15 K (kcal/mol): -1545.896659405