Molecule SMILES: c1c[nH]cc1CO
Rotational constants A, B, C (GHz): 7.09786, 1.87907, 1.53531
Dipole moment mu (Debye): 2.786
Isotropic polarizability alpha (Bohr^3): 59.22
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 767.5661
Zero-point vibrational energy (Hartree): 0.115456
Internal energy at 0 K (Hartree): -324.604156
Internal energy at 298.15 K (Hartree): -324.597624
Enthalpy at 298.15 K (Hartree): -324.59668
Free energy at 298.15 K (Hartree): -324.63484
Heat capacity at 298.15 K (cal/mol K): 24.158
Atomization energy at 0 K (kcal/mol): -1393.035467005
Atomization energy at 298.15 K (kcal/mol): -1401.379454178
Atomization enthalpy at 298.15 K (kcal/mol): -1409.084637189
Atomization free energy at 298.15 K (kcal/mol): -1301.037627533