Molecule SMILES: OC1(C=O)C2OC=NC12
Rotational constants A, B, C (GHz): 4.22494, 1.25059, 1.22829
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1004.4606
Zero-point vibrational energy (Hartree): 0.100396
Internal energy at 0 K (Hartree): -473.813386
Internal energy at 298.15 K (Hartree): -473.806023
Enthalpy at 298.15 K (Hartree): -473.805078
Free energy at 298.15 K (Hartree): -473.845386
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1443.6239875671
Atomization energy at 298.15 K (kcal/mol): -1451.446514761
Atomization enthalpy at 298.15 K (kcal/mol): -1459.149815245
Atomization free energy at 298.15 K (kcal/mol): -1347.056627557