Molecule SMILES: C1CC2OC=NC2CO1
Rotational constants A, B, C (GHz): 3.39265, 1.50668, 1.10691
Dipole moment mu (Debye): 1.8303
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1061.2596
Zero-point vibrational energy (Hartree): 0.151582
Internal energy at 0 K (Hartree): -439.09231
Internal energy at 298.15 K (Hartree): -439.085528
Enthalpy at 298.15 K (Hartree): -439.084584
Free energy at 298.15 K (Hartree): -439.123355
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1754.641920818
Atomization energy at 298.15 K (kcal/mol): -1766.383869226
Atomization enthalpy at 298.15 K (kcal/mol): -1776.459781239
Atomization free energy at 298.15 K (kcal/mol): -1630.989389841