Molecule SMILES: CC1C(O)C1OC(N)=O
Rotational constants A, B, C (GHz): 2.7991, 1.1212, 1.00946
Dipole moment mu (Debye): 2.2075
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1245.7178
Zero-point vibrational energy (Hartree): 0.145587
Internal energy at 0 K (Hartree): -476.24257
Internal energy at 298.15 K (Hartree): -476.232548
Enthalpy at 298.15 K (Hartree): -476.231604
Free energy at 298.15 K (Hartree): -476.278537
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -1712.2555703951
Atomization energy at 298.15 K (kcal/mol): -1721.963762134
Atomization enthalpy at 298.15 K (kcal/mol): -1732.039674147
Atomization free energy at 298.15 K (kcal/mol): -1591.435615044