Molecule SMILES: CC1CCCC=C1
Rotational constants A, B, C (GHz): 4.48415, 2.28522, 1.66068
Dipole moment mu (Debye): 0.2528
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 808.9754
Zero-point vibrational energy (Hartree): 0.173791
Internal energy at 0 K (Hartree): -273.81078
Internal energy at 298.15 K (Hartree): -273.803865
Enthalpy at 298.15 K (Hartree): -273.802921
Free energy at 298.15 K (Hartree): -273.841271
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1807.2886709
Atomization energy at 298.15 K (kcal/mol): -1819.836340864
Atomization enthalpy at 298.15 K (kcal/mol): -1830.5065039
Atomization free energy at 298.15 K (kcal/mol): -1682.306448352