Molecule SMILES: CC1CC(C)C(C)=C1
Rotational constants A, B, C (GHz): 3.08943, 1.58953, 1.15887
Dipole moment mu (Debye): 0.3106
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1133.7956
Zero-point vibrational energy (Hartree): 0.199929
Internal energy at 0 K (Hartree): -313.102562
Internal energy at 298.15 K (Hartree): -313.093549
Enthalpy at 298.15 K (Hartree): -313.092605
Free energy at 298.15 K (Hartree): -313.135703
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -2086.193831076
Atomization energy at 298.15 K (kcal/mol): -2100.0912728991
Atomization enthalpy at 298.15 K (kcal/mol): -2112.539796441
Atomization free energy at 298.15 K (kcal/mol): -1940.376427201