Molecule SMILES: CCC1(C)CC=C(C)C1
Rotational constants A, B, C (GHz): 3.31431, 0.97253, 0.93541
Dipole moment mu (Debye): 0.2591
Isotropic polarizability alpha (Bohr^3): 94.71
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1459.9975
Zero-point vibrational energy (Hartree): 0.228144
Internal energy at 0 K (Hartree): -352.389175
Internal energy at 298.15 K (Hartree): -352.378984
Enthalpy at 298.15 K (Hartree): -352.37804
Free energy at 298.15 K (Hartree): -352.42375
Heat capacity at 298.15 K (cal/mol K): 39.315
Atomization energy at 0 K (kcal/mol): -2361.8553972311
Atomization energy at 298.15 K (kcal/mol): -2377.6799191931
Atomization enthalpy at 298.15 K (kcal/mol): -2391.906803241
Atomization free energy at 298.15 K (kcal/mol): -2194.439761085