Molecule SMILES: O=C1OCC2OC=NC12
Rotational constants A, B, C (GHz): 2.98743, 1.8225, 1.28914
Dipole moment mu (Debye): 4.7311
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 919.2137
Zero-point vibrational energy (Hartree): 0.103628
Internal energy at 0 K (Hartree): -473.873166
Internal energy at 298.15 K (Hartree): -473.866578
Enthalpy at 298.15 K (Hartree): -473.865634
Free energy at 298.15 K (Hartree): -473.904855
Heat capacity at 298.15 K (cal/mol K): 24.442
Atomization energy at 0 K (kcal/mol): -1481.1364755871
Atomization energy at 298.15 K (kcal/mol): -1489.445322256
Atomization enthalpy at 298.15 K (kcal/mol): -1497.149250249
Atomization free energy at 298.15 K (kcal/mol): -1384.3739602781