Molecule SMILES: CCOC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.27015, 1.21316, 1.1425
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1159.1883
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -439.064803
Internal energy at 298.15 K (Hartree): -439.056631
Enthalpy at 298.15 K (Hartree): -439.055687
Free energy at 298.15 K (Hartree): -439.098278
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1737.3810307551
Atomization energy at 298.15 K (kcal/mol): -1748.2507416531
Atomization enthalpy at 298.15 K (kcal/mol): -1758.326653666
Atomization free energy at 298.15 K (kcal/mol): -1615.253346648