Molecule SMILES: Cc1c(cc[nH]1)CO
Rotational constants A, B, C (GHz): 3.2951, 1.81558, 1.2414
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 972.5589
Zero-point vibrational energy (Hartree): 0.142855
Internal energy at 0 K (Hartree): -363.89735
Internal energy at 298.15 K (Hartree): -363.889096
Enthalpy at 298.15 K (Hartree): -363.888152
Free energy at 298.15 K (Hartree): -363.930203
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1672.8266698891
Atomization energy at 298.15 K (kcal/mol): -1682.756372305
Atomization enthalpy at 298.15 K (kcal/mol): -1692.239915822
Atomization free energy at 298.15 K (kcal/mol): -1559.691817261