Molecule SMILES: Cn1cc(c(n1)O)C=O
Rotational constants A, B, C (GHz): 3.89832, 1.21662, 0.93269
Dipole moment mu (Debye): 5.35
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1188.7267
Zero-point vibrational energy (Hartree): 0.113701
Internal energy at 0 K (Hartree): -453.989439
Internal energy at 298.15 K (Hartree): -453.981508
Enthalpy at 298.15 K (Hartree): -453.980563
Free energy at 298.15 K (Hartree): -454.022117
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1541.8278910491
Atomization energy at 298.15 K (kcal/mol): -1550.182545875
Atomization enthalpy at 298.15 K (kcal/mol): -1558.478842364
Atomization free energy at 298.15 K (kcal/mol): -1438.948418008