Molecule SMILES: OC1C2OC=NC1C=C2
Rotational constants A, B, C (GHz): 2.40338, 2.04361, 1.9309
Dipole moment mu (Debye): 1.7761
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 834.3111
Zero-point vibrational energy (Hartree): 0.127404
Internal energy at 0 K (Hartree): -437.888443
Internal energy at 298.15 K (Hartree): -437.881832
Enthalpy at 298.15 K (Hartree): -437.880887
Free energy at 298.15 K (Hartree): -437.918987
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1627.0561634291
Atomization energy at 298.15 K (kcal/mol): -1637.128310388
Atomization enthalpy at 298.15 K (kcal/mol): -1646.017602882
Atomization free energy at 298.15 K (kcal/mol): -1516.4602122151