Molecule SMILES: Cn1cnoc(=O)c1=O
Rotational constants A, B, C (GHz): 2.53707, 1.86648, 1.08276
Dipole moment mu (Debye): 6.0359
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1015.7002
Zero-point vibrational energy (Hartree): 0.088651
Internal energy at 0 K (Hartree): -489.897396
Internal energy at 298.15 K (Hartree): -489.889459
Enthalpy at 298.15 K (Hartree): -489.888515
Free energy at 298.15 K (Hartree): -489.931272
Heat capacity at 298.15 K (cal/mol K): 27.518
Atomization energy at 0 K (kcal/mol): -1347.736847313
Atomization energy at 298.15 K (kcal/mol): -1354.310004088
Atomization enthalpy at 298.15 K (kcal/mol): -1361.420936076
Atomization free energy at 298.15 K (kcal/mol): -1258.724068154