Molecule SMILES: C1C2OCOC=NC12
Rotational constants A, B, C (GHz): 3.45628, 2.4497, 1.6169
Dipole moment mu (Debye): 1.6352
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 775.7613
Zero-point vibrational energy (Hartree): 0.12103
Internal energy at 0 K (Hartree): -399.776589
Internal energy at 298.15 K (Hartree): -399.770262
Enthalpy at 298.15 K (Hartree): -399.769318
Free energy at 298.15 K (Hartree): -399.807062
Heat capacity at 298.15 K (cal/mol K): 24.429
Atomization energy at 0 K (kcal/mol): -1460.7148226911
Atomization energy at 298.15 K (kcal/mol): -1470.076001953
Atomization enthalpy at 298.15 K (kcal/mol): -1478.37355346
Atomization free energy at 298.15 K (kcal/mol): -1359.201436743