Molecule SMILES: C(=O)C(=O)c1nnon1
Rotational constants A, B, C (GHz): 4.69706, 1.0728, 0.87333
Dipole moment mu (Debye): 2.2762
Isotropic polarizability alpha (Bohr^3): 55.57
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.1376
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 1160.4905
Zero-point vibrational energy (Hartree): 0.051293
Internal energy at 0 K (Hartree): -504.677885
Internal energy at 298.15 K (Hartree): -504.670383
Enthalpy at 298.15 K (Hartree): -504.669439
Free energy at 298.15 K (Hartree): -504.711289
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1061.7301677841
Atomization energy at 298.15 K (kcal/mol): -1065.910005233
Atomization enthalpy at 298.15 K (kcal/mol): -1071.241949206
Atomization free energy at 298.15 K (kcal/mol): -992.169540116