Molecule SMILES: Cn1c(cc(n1)C=O)O
Rotational constants A, B, C (GHz): 3.82134, 1.11151, 0.86576
Dipole moment mu (Debye): 5.9461
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1255.2518
Zero-point vibrational energy (Hartree): 0.112107
Internal energy at 0 K (Hartree): -453.972176
Internal energy at 298.15 K (Hartree): -453.963477
Enthalpy at 298.15 K (Hartree): -453.962533
Free energy at 298.15 K (Hartree): -454.006541
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1530.995203182
Atomization energy at 298.15 K (kcal/mol): -1538.867931096
Atomization enthalpy at 298.15 K (kcal/mol): -1547.164855094
Atomization free energy at 298.15 K (kcal/mol): -1429.174337824