Molecule SMILES: CCC1(C)CCC=C1C
Rotational constants A, B, C (GHz): 2.11945, 1.39657, 1.09439
Dipole moment mu (Debye): 0.222
Isotropic polarizability alpha (Bohr^3): 94.38
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1301.6204
Zero-point vibrational energy (Hartree): 0.228403
Internal energy at 0 K (Hartree): -352.387105
Internal energy at 298.15 K (Hartree): -352.376846
Enthalpy at 298.15 K (Hartree): -352.375902
Free energy at 298.15 K (Hartree): -352.421591
Heat capacity at 298.15 K (cal/mol K): 39.416
Atomization energy at 0 K (kcal/mol): -2360.5564536011
Atomization energy at 298.15 K (kcal/mol): -2376.3383049511
Atomization enthalpy at 298.15 K (kcal/mol): -2390.565188999
Atomization free energy at 298.15 K (kcal/mol): -2193.084969154