Molecule SMILES: Cc1cc(coc1=O)O
Rotational constants A, B, C (GHz): 3.04305, 1.38948, 0.95951
Dipole moment mu (Debye): 3.9928
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1152.8434
Zero-point vibrational energy (Hartree): 0.111997
Internal energy at 0 K (Hartree): -457.823802
Internal energy at 298.15 K (Hartree): -457.815735
Enthalpy at 298.15 K (Hartree): -457.814791
Free energy at 298.15 K (Hartree): -457.856307
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1598.7642926551
Atomization energy at 298.15 K (kcal/mol): -1607.034233766
Atomization enthalpy at 298.15 K (kcal/mol): -1615.3311577641
Atomization free energy at 298.15 K (kcal/mol): -1496.136450723