Molecule SMILES: CCc1ccc([nH]1)C
Rotational constants A, B, C (GHz): 4.49296, 1.30221, 1.08689
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1153.5979
Zero-point vibrational energy (Hartree): 0.166059
Internal energy at 0 K (Hartree): -327.980814
Internal energy at 298.15 K (Hartree): -327.972178
Enthalpy at 298.15 K (Hartree): -327.971234
Free energy at 298.15 K (Hartree): -328.014331
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1861.5343139141
Atomization energy at 298.15 K (kcal/mol): -1873.0020408891
Atomization enthalpy at 298.15 K (kcal/mol): -1883.671576416
Atomization free energy at 298.15 K (kcal/mol): -1735.7011891621