Molecule SMILES: C1C2COC3OC=NC123
Rotational constants A, B, C (GHz): 2.9238, 2.01467, 1.44768
Dipole moment mu (Debye): 1.2189
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 890.1394
Zero-point vibrational energy (Hartree): 0.127139
Internal energy at 0 K (Hartree): -437.88972
Internal energy at 298.15 K (Hartree): -437.883218
Enthalpy at 298.15 K (Hartree): -437.882274
Free energy at 298.15 K (Hartree): -437.9206
Heat capacity at 298.15 K (cal/mol K): 25.845
Atomization energy at 0 K (kcal/mol): -1627.8574924221
Atomization energy at 298.15 K (kcal/mol): -1637.998037862
Atomization enthalpy at 298.15 K (kcal/mol): -1646.887957865
Atomization free energy at 298.15 K (kcal/mol): -1517.472384232