Molecule SMILES: c1cnn(c(=O)n1)C=O
Rotational constants A, B, C (GHz): 2.9238, 1.69648, 1.07356
Dipole moment mu (Debye): 3.6649
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.1172
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1000.1557
Zero-point vibrational energy (Hartree): 0.078257
Internal energy at 0 K (Hartree): -468.838188
Internal energy at 298.15 K (Hartree): -468.831137
Enthalpy at 298.15 K (Hartree): -468.830193
Free energy at 298.15 K (Hartree): -468.870529
Heat capacity at 298.15 K (cal/mol K): 25.046
Atomization energy at 0 K (kcal/mol): -1298.65497586
Atomization energy at 298.15 K (kcal/mol): -1304.895552865
Atomization enthalpy at 298.15 K (kcal/mol): -1311.413488848
Atomization free energy at 298.15 K (kcal/mol): -1215.312368025