Molecule SMILES: COC=NC1COC1C
Rotational constants A, B, C (GHz): 4.0729, 0.74195, 0.66906
Dipole moment mu (Debye): 4.4662
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1715.5193
Zero-point vibrational energy (Hartree): 0.168635
Internal energy at 0 K (Hartree): -440.258282
Internal energy at 298.15 K (Hartree): -440.248136
Enthalpy at 298.15 K (Hartree): -440.247192
Free energy at 298.15 K (Hartree): -440.295225
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1858.4482246521
Atomization energy at 298.15 K (kcal/mol): -1869.856338272
Atomization enthalpy at 298.15 K (kcal/mol): -1881.118242295
Atomization free energy at 298.15 K (kcal/mol): -1725.125779985