Molecule SMILES: c1(=O)c(=O)onno1
Rotational constants A, B, C (GHz): 3.40092, 2.58232, 1.46781
Dipole moment mu (Debye): 1.1808
Isotropic polarizability alpha (Bohr^3): 44.91
HOMO energy (Hartree): -0.3259
LUMO energy (Hartree): -0.1176
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 716.3611
Zero-point vibrational energy (Hartree): 0.034056
Internal energy at 0 K (Hartree): -486.463105
Internal energy at 298.15 K (Hartree): -486.456886
Enthalpy at 298.15 K (Hartree): -486.455942
Free energy at 298.15 K (Hartree): -486.494201
Heat capacity at 298.15 K (cal/mol K): 21.261
Atomization energy at 0 K (kcal/mol): -843.072774207
Atomization energy at 298.15 K (kcal/mol): -846.279972706
Atomization enthalpy at 298.15 K (kcal/mol): -850.426552178
Atomization free energy at 298.15 K (kcal/mol): -787.928538305