Molecule SMILES: Cn1cc(nc1)OC=O
Rotational constants A, B, C (GHz): 7.00516, 0.83571, 0.75677
Dipole moment mu (Debye): 6.911
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1430.4289
Zero-point vibrational energy (Hartree): 0.112889
Internal energy at 0 K (Hartree): -453.99944
Internal energy at 298.15 K (Hartree): -453.991068
Enthalpy at 298.15 K (Hartree): -453.990124
Free energy at 298.15 K (Hartree): -454.03347
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1548.103608558
Atomization energy at 298.15 K (kcal/mol): -1556.181531915
Atomization enthalpy at 298.15 K (kcal/mol): -1564.478455913
Atomization free energy at 298.15 K (kcal/mol): -1446.072527685