Molecule SMILES: CC1OC=NC1C1CO1
Rotational constants A, B, C (GHz): 2.66608, 1.58305, 1.21411
Dipole moment mu (Debye): 1.9022
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1058.5292
Zero-point vibrational energy (Hartree): 0.148362
Internal energy at 0 K (Hartree): -439.075828
Internal energy at 298.15 K (Hartree): -439.067714
Enthalpy at 298.15 K (Hartree): -439.06677
Free energy at 298.15 K (Hartree): -439.109113
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1744.29931748
Atomization energy at 298.15 K (kcal/mol): -1755.2054239
Atomization enthalpy at 298.15 K (kcal/mol): -1765.281335913
Atomization free energy at 298.15 K (kcal/mol): -1622.052406663