Molecule SMILES: CC(C)Cn1cccc1
Rotational constants A, B, C (GHz): 3.90155, 0.9333, 0.87181
Dipole moment mu (Debye): 2.0382
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1446.7381
Zero-point vibrational energy (Hartree): 0.194939
Internal energy at 0 K (Hartree): -367.257073
Internal energy at 298.15 K (Hartree): -367.247707
Enthalpy at 298.15 K (Hartree): -367.246763
Free energy at 298.15 K (Hartree): -367.291813
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -2130.698651883
Atomization energy at 298.15 K (kcal/mol): -2144.374583029
Atomization enthalpy at 298.15 K (kcal/mol): -2156.822479062
Atomization free energy at 298.15 K (kcal/mol): -1983.134890461