Molecule SMILES: O=C1COC2OC=NC12
Rotational constants A, B, C (GHz): 2.97249, 1.81794, 1.3074
Dipole moment mu (Debye): 2.0551
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 914.0933
Zero-point vibrational energy (Hartree): 0.102616
Internal energy at 0 K (Hartree): -473.852657
Internal energy at 298.15 K (Hartree): -473.845956
Enthalpy at 298.15 K (Hartree): -473.845012
Free energy at 298.15 K (Hartree): -473.884372
Heat capacity at 298.15 K (cal/mol K): 24.976
Atomization energy at 0 K (kcal/mol): -1468.2668935061
Atomization energy at 298.15 K (kcal/mol): -1476.504831658
Atomization enthalpy at 298.15 K (kcal/mol): -1484.208759651
Atomization free energy at 298.15 K (kcal/mol): -1371.520693431