Molecule SMILES: c1c(=O)c(=O)ncon1
Rotational constants A, B, C (GHz): 2.57892, 1.79342, 1.21842
Dipole moment mu (Debye): 3.0275
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.1119
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 937.693
Zero-point vibrational energy (Hartree): 0.064435
Internal energy at 0 K (Hartree): -488.649577
Internal energy at 298.15 K (Hartree): -488.642335
Enthalpy at 298.15 K (Hartree): -488.641391
Free energy at 298.15 K (Hartree): -488.682139
Heat capacity at 298.15 K (cal/mol K): 25.359
Atomization energy at 0 K (kcal/mol): -1192.5708143561
Atomization energy at 298.15 K (kcal/mol): -1197.802984398
Atomization enthalpy at 298.15 K (kcal/mol): -1203.727924376
Atomization free energy at 298.15 K (kcal/mol): -1116.104450143