Molecule SMILES: CC1=C(CCCC1)C
Rotational constants A, B, C (GHz): 2.69173, 1.95478, 1.2062
Dipole moment mu (Debye): 0.0335
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1077.1884
Zero-point vibrational energy (Hartree): 0.201249
Internal energy at 0 K (Hartree): -313.106425
Internal energy at 298.15 K (Hartree): -313.097732
Enthalpy at 298.15 K (Hartree): -313.096788
Free energy at 298.15 K (Hartree): -313.139207
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -2088.617898343
Atomization energy at 298.15 K (kcal/mol): -2102.7161430461
Atomization enthalpy at 298.15 K (kcal/mol): -2115.164666588
Atomization free energy at 298.15 K (kcal/mol): -1942.575218737