Molecule SMILES: Cn1c(c(nn1)O)C=O
Rotational constants A, B, C (GHz): 2.54633, 1.71477, 1.03142
Dipole moment mu (Debye): 4.9539
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1068.6761
Zero-point vibrational energy (Hartree): 0.101449
Internal energy at 0 K (Hartree): -470.018299
Internal energy at 298.15 K (Hartree): -470.010479
Enthalpy at 298.15 K (Hartree): -470.009535
Free energy at 298.15 K (Hartree): -470.050846
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1411.333629445
Atomization energy at 298.15 K (kcal/mol): -1418.868757517
Atomization enthalpy at 298.15 K (kcal/mol): -1426.57268551
Atomization free energy at 298.15 K (kcal/mol): -1314.749326692