Molecule SMILES: Cc1ccc(=O)oc1O
Rotational constants A, B, C (GHz): 3.07032, 1.42563, 0.9795
Dipole moment mu (Debye): 3.441
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1137.4085
Zero-point vibrational energy (Hartree): 0.112053
Internal energy at 0 K (Hartree): -457.840014
Internal energy at 298.15 K (Hartree): -457.831798
Enthalpy at 298.15 K (Hartree): -457.830854
Free energy at 298.15 K (Hartree): -457.87395
Heat capacity at 298.15 K (cal/mol K): 30.079
Atomization energy at 0 K (kcal/mol): -1608.9374685631
Atomization energy at 298.15 K (kcal/mol): -1617.113910833
Atomization enthalpy at 298.15 K (kcal/mol): -1625.410834831
Atomization free energy at 298.15 K (kcal/mol): -1507.20759201