Molecule SMILES: OC1CCOC=NC1
Rotational constants A, B, C (GHz): 3.44778, 1.81498, 1.25841
Dipole moment mu (Debye): 1.3402
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 939.4428
Zero-point vibrational energy (Hartree): 0.143631
Internal energy at 0 K (Hartree): -400.998665
Internal energy at 298.15 K (Hartree): -400.991119
Enthalpy at 298.15 K (Hartree): -400.990174
Free energy at 298.15 K (Hartree): -401.030624
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1599.7268914611
Atomization energy at 298.15 K (kcal/mol): -1610.10024274
Atomization enthalpy at 298.15 K (kcal/mol): -1619.583158748
Atomization free energy at 298.15 K (kcal/mol): -1485.775022115