Molecule SMILES: Cc1ccc(=O)oc1C
Rotational constants A, B, C (GHz): 2.88206, 1.42901, 0.96675
Dipole moment mu (Debye): 4.8749
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1191.7099
Zero-point vibrational energy (Hartree): 0.134973
Internal energy at 0 K (Hartree): -421.903391
Internal energy at 298.15 K (Hartree): -421.894514
Enthalpy at 298.15 K (Hartree): -421.89357
Free energy at 298.15 K (Hartree): -421.939323
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1785.0403393051
Atomization energy at 298.15 K (kcal/mol): -1794.5797311231
Atomization enthalpy at 298.15 K (kcal/mol): -1804.0626471311
Atomization free energy at 298.15 K (kcal/mol): -1671.4480326161