Molecule SMILES: CC1(CCC=C1)C1CC1
Rotational constants A, B, C (GHz): 2.70579, 1.28839, 1.17732
Dipole moment mu (Debye): 0.2336
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1213.9625
Zero-point vibrational energy (Hartree): 0.206425
Internal energy at 0 K (Hartree): -351.157933
Internal energy at 298.15 K (Hartree): -351.148951
Enthalpy at 298.15 K (Hartree): -351.148007
Free energy at 298.15 K (Hartree): -351.191583
Heat capacity at 298.15 K (cal/mol K): 35.36
Atomization energy at 0 K (kcal/mol): -2217.0915809671
Atomization energy at 298.15 K (kcal/mol): -2231.8976558221
Atomization enthalpy at 298.15 K (kcal/mol): -2244.93854786
Atomization free energy at 298.15 K (kcal/mol): -2062.466460768