Molecule SMILES: Cn1c(n[nH]c1=O)C=O
Rotational constants A, B, C (GHz): 3.44258, 1.30012, 0.94941
Dipole moment mu (Debye): 2.0543
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1137.2771
Zero-point vibrational energy (Hartree): 0.101397
Internal energy at 0 K (Hartree): -470.050312
Internal energy at 298.15 K (Hartree): -470.042134
Enthalpy at 298.15 K (Hartree): -470.04119
Free energy at 298.15 K (Hartree): -470.083404
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1431.422075062
Atomization energy at 298.15 K (kcal/mol): -1438.732554912
Atomization enthalpy at 298.15 K (kcal/mol): -1446.436482905
Atomization free energy at 298.15 K (kcal/mol): -1335.179764714