Molecule SMILES: C(=O)Oc1noc(=O)o1
Rotational constants A, B, C (GHz): 7.19938, 0.89066, 0.80072
Dipole moment mu (Debye): 1.6205
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.3012
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1262.0416
Zero-point vibrational energy (Hartree): 0.05241
Internal energy at 0 K (Hartree): -545.71885
Internal energy at 298.15 K (Hartree): -545.711675
Enthalpy at 298.15 K (Hartree): -545.710731
Free energy at 298.15 K (Hartree): -545.751586
Heat capacity at 298.15 K (cal/mol K): 24.309
Atomization energy at 0 K (kcal/mol): -1111.6353310451
Atomization energy at 298.15 K (kcal/mol): -1116.020363937
Atomization enthalpy at 298.15 K (kcal/mol): -1121.35230791
Atomization free energy at 298.15 K (kcal/mol): -1041.759693859