Molecule SMILES: OC1C2OC=NC12
Rotational constants A, B, C (GHz): 4.63244, 3.03136, 2.92701
Dipole moment mu (Debye): 1.0961
Isotropic polarizability alpha (Bohr^3): 48.93
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 534.4676
Zero-point vibrational energy (Hartree): 0.091236
Internal energy at 0 K (Hartree): -360.491873
Internal energy at 298.15 K (Hartree): -360.486181
Enthalpy at 298.15 K (Hartree): -360.485237
Free energy at 298.15 K (Hartree): -360.521353
Heat capacity at 298.15 K (cal/mol K): 20.837
Atomization energy at 0 K (kcal/mol): -1186.243641109
Atomization energy at 298.15 K (kcal/mol): -1193.337002845
Atomization enthalpy at 298.15 K (kcal/mol): -1199.856193846
Atomization free energy at 298.15 K (kcal/mol): -1106.605218901