Molecule SMILES: Cn1cc(nc1O)C=O
Rotational constants A, B, C (GHz): 3.83116, 1.11048, 0.86566
Dipole moment mu (Debye): 6.1995
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1259.4772
Zero-point vibrational energy (Hartree): 0.112796
Internal energy at 0 K (Hartree): -453.999389
Internal energy at 298.15 K (Hartree): -453.9909
Enthalpy at 298.15 K (Hartree): -453.989956
Free energy at 298.15 K (Hartree): -454.033562
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1548.0716055991
Atomization energy at 298.15 K (kcal/mol): -1556.076110403
Atomization enthalpy at 298.15 K (kcal/mol): -1564.373034401
Atomization free energy at 298.15 K (kcal/mol): -1446.130258513