Molecule SMILES: CC1CC(C)=C(C)C1C
Rotational constants A, B, C (GHz): 2.21061, 1.37131, 0.95646
Dipole moment mu (Debye): 0.1639
Isotropic polarizability alpha (Bohr^3): 96.03
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1378.332
Zero-point vibrational energy (Hartree): 0.227901
Internal energy at 0 K (Hartree): -352.394448
Internal energy at 298.15 K (Hartree): -352.383909
Enthalpy at 298.15 K (Hartree): -352.382965
Free energy at 298.15 K (Hartree): -352.429244
Heat capacity at 298.15 K (cal/mol K): 39.981
Atomization energy at 0 K (kcal/mol): -2365.1642521881
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): -2197.887295531