Molecule SMILES: Cc1cc(co1)CO
Rotational constants A, B, C (GHz): 6.63853, 1.17443, 1.02067
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1127.7569
Zero-point vibrational energy (Hartree): 0.130408
Internal energy at 0 K (Hartree): -383.769645
Internal energy at 298.15 K (Hartree): -383.761659
Enthalpy at 298.15 K (Hartree): -383.760715
Free energy at 298.15 K (Hartree): -383.802326
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1604.9615715391
Atomization energy at 298.15 K (kcal/mol): -1614.1708936231
Atomization enthalpy at 298.15 K (kcal/mol): -1623.061441135
Atomization free energy at 298.15 K (kcal/mol): -1498.4563514961