Molecule SMILES: CC1OC1C1=NCCO1
Rotational constants A, B, C (GHz): 3.64756, 1.08804, 0.99054
Dipole moment mu (Debye): 2.6487
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1257.4597
Zero-point vibrational energy (Hartree): 0.147808
Internal energy at 0 K (Hartree): -439.08215
Internal energy at 298.15 K (Hartree): -439.073632
Enthalpy at 298.15 K (Hartree): -439.072688
Free energy at 298.15 K (Hartree): -439.116287
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1748.2664293781
Atomization energy at 298.15 K (kcal/mol): -1758.919022162
Atomization enthalpy at 298.15 K (kcal/mol): -1768.994934175
Atomization free energy at 298.15 K (kcal/mol): -1626.554156229