Molecule SMILES: CCc1cc([nH]c1)C
Rotational constants A, B, C (GHz): 4.88157, 1.22878, 1.05526
Dipole moment mu (Debye): 1.8527
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1181.3534
Zero-point vibrational energy (Hartree): 0.166025
Internal energy at 0 K (Hartree): -327.97887
Internal energy at 298.15 K (Hartree): -327.9702
Enthalpy at 298.15 K (Hartree): -327.969256
Free energy at 298.15 K (Hartree): -328.01243
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1860.314436418
Atomization energy at 298.15 K (kcal/mol): -1871.760828087
Atomization enthalpy at 298.15 K (kcal/mol): -1882.430363614
Atomization free energy at 298.15 K (kcal/mol): -1734.508294553