Molecule SMILES: CCC1CCC(C)=C1C
Rotational constants A, B, C (GHz): 2.71702, 1.104, 0.82878
Dipole moment mu (Debye): 0.1892
Isotropic polarizability alpha (Bohr^3): 96.99
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1508.973
Zero-point vibrational energy (Hartree): 0.228367
Internal energy at 0 K (Hartree): -352.394386
Internal energy at 298.15 K (Hartree): -352.383909
Enthalpy at 298.15 K (Hartree): -352.382965
Free energy at 298.15 K (Hartree): -352.429537
Heat capacity at 298.15 K (cal/mol K): 39.246
Atomization energy at 0 K (kcal/mol): -2365.12534663
Atomization energy at 298.15 K (kcal/mol): -2380.7704010181
Atomization enthalpy at 298.15 K (kcal/mol): -2394.997285066
Atomization free energy at 298.15 K (kcal/mol): -2198.071155668