Molecule SMILES: CC1=CC(=CCOC1)C
Rotational constants A, B, C (GHz): 2.10629, 1.54886, 0.93544
Dipole moment mu (Debye): 1.1048
Isotropic polarizability alpha (Bohr^3): 91
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1305.6302
Zero-point vibrational energy (Hartree): 0.182308
Internal energy at 0 K (Hartree): -387.102258
Internal energy at 298.15 K (Hartree): -387.09308
Enthalpy at 298.15 K (Hartree): -387.092136
Free energy at 298.15 K (Hartree): -387.136095
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -2045.8217845431
Atomization energy at 298.15 K (kcal/mol): -2058.7271346371
Atomization enthalpy at 298.15 K (kcal/mol): -2070.582034665
Atomization free energy at 298.15 K (kcal/mol): -1904.4289466271