Molecule SMILES: CCC1(C)CC=CC1
Rotational constants A, B, C (GHz): 3.55723, 1.47542, 1.39903
Dipole moment mu (Debye): 0.1426
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1042.6584
Zero-point vibrational energy (Hartree): 0.200566
Internal energy at 0 K (Hartree): -313.092561
Internal energy at 298.15 K (Hartree): -313.084009
Enthalpy at 298.15 K (Hartree): -313.083065
Free energy at 298.15 K (Hartree): -313.125078
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -2079.918113567
Atomization energy at 298.15 K (kcal/mol): -2094.104837039
Atomization enthalpy at 298.15 K (kcal/mol): -2106.553360581
Atomization free energy at 298.15 K (kcal/mol): -1933.709144076