Molecule SMILES: Cn1cc(cc1OC)O
Rotational constants A, B, C (GHz): 2.5125, 1.34616, 0.88646
Dipole moment mu (Debye): 2.2535
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1286.0815
Zero-point vibrational energy (Hartree): 0.146384
Internal energy at 0 K (Hartree): -439.09974
Internal energy at 298.15 K (Hartree): -439.089942
Enthalpy at 298.15 K (Hartree): -439.088998
Free energy at 298.15 K (Hartree): -439.134859
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1759.3043126881
Atomization energy at 298.15 K (kcal/mol): -1769.153693952
Atomization enthalpy at 298.15 K (kcal/mol): -1779.229605965
Atomization free energy at 298.15 K (kcal/mol): -1638.2082533771