Molecule SMILES: CC1COC=NC1C=O
Rotational constants A, B, C (GHz): 2.96418, 1.36593, 1.10317
Dipole moment mu (Debye): 2.3585
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1112.141
Zero-point vibrational energy (Hartree): 0.147699
Internal energy at 0 K (Hartree): -439.107701
Internal energy at 298.15 K (Hartree): -439.099217
Enthalpy at 298.15 K (Hartree): -439.098273
Free energy at 298.15 K (Hartree): -439.14098
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1764.2999118371
Atomization energy at 298.15 K (kcal/mol): -1774.973839927
Atomization enthalpy at 298.15 K (kcal/mol): -1785.04975194
Atomization free energy at 298.15 K (kcal/mol): -1642.049235966