Molecule SMILES: CCn1cc(cc1O)C
Rotational constants A, B, C (GHz): 2.86988, 1.19327, 0.90994
Dipole moment mu (Debye): 1.0744
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.1753
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1343.8628
Zero-point vibrational energy (Hartree): 0.170177
Internal energy at 0 K (Hartree): -403.191236
Internal energy at 298.15 K (Hartree): -403.181377
Enthalpy at 298.15 K (Hartree): -403.180433
Free energy at 298.15 K (Hartree): -403.226221
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1953.052109001
Atomization energy at 298.15 K (kcal/mol): -1964.6409452131
Atomization enthalpy at 298.15 K (kcal/mol): -1975.902849236
Atomization free energy at 298.15 K (kcal/mol): -1818.757025384