Molecule SMILES: CC(C)C1CC=CC1
Rotational constants A, B, C (GHz): 3.85039, 1.41642, 1.09271
Dipole moment mu (Debye): 0.1289
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1146.3793
Zero-point vibrational energy (Hartree): 0.200899
Internal energy at 0 K (Hartree): -313.0929
Internal energy at 298.15 K (Hartree): -313.084337
Enthalpy at 298.15 K (Hartree): -313.083392
Free energy at 298.15 K (Hartree): -313.125681
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -2080.130839118
Atomization energy at 298.15 K (kcal/mol): -2094.3106599911
Atomization enthalpy at 298.15 K (kcal/mol): -2106.758556024
Atomization free energy at 298.15 K (kcal/mol): -1934.087532003