Molecule SMILES: CCc1cc([nH]c1O)C
Rotational constants A, B, C (GHz): 2.52995, 1.19476, 0.86478
Dipole moment mu (Debye): 0.6745
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1394.8055
Zero-point vibrational energy (Hartree): 0.169997
Internal energy at 0 K (Hartree): -403.19667
Internal energy at 298.15 K (Hartree): -403.186609
Enthalpy at 298.15 K (Hartree): -403.185665
Free energy at 298.15 K (Hartree): -403.231824
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1956.461992907
Atomization energy at 298.15 K (kcal/mol): -1967.924072301
Atomization enthalpy at 298.15 K (kcal/mol): -1979.185976324
Atomization free energy at 298.15 K (kcal/mol): -1822.2729583111