Molecule SMILES: Cn1cc(cc1C=O)O
Rotational constants A, B, C (GHz): 2.55708, 1.3307, 0.88009
Dipole moment mu (Debye): 3.4027
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1247.1296
Zero-point vibrational energy (Hartree): 0.124009
Internal energy at 0 K (Hartree): -437.928531
Internal energy at 298.15 K (Hartree): -437.919818
Enthalpy at 298.15 K (Hartree): -437.918874
Free energy at 298.15 K (Hartree): -437.962183
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1652.2117442211
Atomization energy at 298.15 K (kcal/mol): -1660.964867262
Atomization enthalpy at 298.15 K (kcal/mol): -1669.854787265
Atomization free energy at 298.15 K (kcal/mol): -1543.566090979