Molecule SMILES: CCC(C)C1CCC=C1
Rotational constants A, B, C (GHz): 3.22534, 0.9374, 0.77081
Dipole moment mu (Debye): 0.1778
Isotropic polarizability alpha (Bohr^3): 94.96
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1587.1666
Zero-point vibrational energy (Hartree): 0.229354
Internal energy at 0 K (Hartree): -352.379166
Internal energy at 298.15 K (Hartree): -352.369132
Enthalpy at 298.15 K (Hartree): -352.368188
Free energy at 298.15 K (Hartree): -352.41443
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -2355.57465965
Atomization energy at 298.15 K (kcal/mol): -2371.4977005251
Atomization enthalpy at 298.15 K (kcal/mol): -2385.724584573
Atomization free energy at 298.15 K (kcal/mol): -2188.591377205