Molecule SMILES: Cc1c(=O)[nH]cc(n1)O
Rotational constants A, B, C (GHz): 3.03004, 1.4418, 0.98279
Dipole moment mu (Debye): 2.15
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1127.844
Zero-point vibrational energy (Hartree): 0.113395
Internal energy at 0 K (Hartree): -454.01649
Internal energy at 298.15 K (Hartree): -454.008568
Enthalpy at 298.15 K (Hartree): -454.007624
Free energy at 298.15 K (Hartree): -454.048853
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1558.802637008
Atomization energy at 298.15 K (kcal/mol): -1567.162939415
Atomization enthalpy at 298.15 K (kcal/mol): -1575.459863413
Atomization free energy at 298.15 K (kcal/mol): -1455.725498632