Molecule SMILES: CC1CCC=CC1
Rotational constants A, B, C (GHz): 4.48514, 2.29756, 1.63235
Dipole moment mu (Debye): 0.2145
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 810.484
Zero-point vibrational energy (Hartree): 0.173584
Internal energy at 0 K (Hartree): -273.811544
Internal energy at 298.15 K (Hartree): -273.804595
Enthalpy at 298.15 K (Hartree): -273.80365
Free energy at 298.15 K (Hartree): -273.842014
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1807.768087776
Atomization energy at 298.15 K (kcal/mol): -1820.294422434
Atomization enthalpy at 298.15 K (kcal/mol): -1830.963957961
Atomization free energy at 298.15 K (kcal/mol): -1682.772687539