Molecule SMILES: Cc1c(=O)cc[nH]c1O
Rotational constants A, B, C (GHz): 2.29257, 1.85609, 1.03235
Dipole moment mu (Debye): 5.401
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1091.7435
Zero-point vibrational energy (Hartree): 0.12515
Internal energy at 0 K (Hartree): -437.956714
Internal energy at 298.15 K (Hartree): -437.948396
Enthalpy at 298.15 K (Hartree): -437.947452
Free energy at 298.15 K (Hartree): -437.989554
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1669.896830368
Atomization energy at 298.15 K (kcal/mol): -1678.897819464
Atomization enthalpy at 298.15 K (kcal/mol): -1687.787739467
Atomization free energy at 298.15 K (kcal/mol): -1560.741639818