Molecule SMILES: CCC1(C)C=CCC1C
Rotational constants A, B, C (GHz): 2.0214, 1.4234, 1.18452
Dipole moment mu (Debye): 0.1487
Isotropic polarizability alpha (Bohr^3): 93.48
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1268.285
Zero-point vibrational energy (Hartree): 0.22855
Internal energy at 0 K (Hartree): -352.379958
Internal energy at 298.15 K (Hartree): -352.369898
Enthalpy at 298.15 K (Hartree): -352.368954
Free energy at 298.15 K (Hartree): -352.414174
Heat capacity at 298.15 K (cal/mol K): 39.206
Atomization energy at 0 K (kcal/mol): -2356.071646778
Atomization energy at 298.15 K (kcal/mol): -2371.9783724191
Atomization enthalpy at 298.15 K (kcal/mol): -2386.205256467
Atomization free energy at 298.15 K (kcal/mol): -2188.4307349011