Molecule SMILES: C1CC2CCC=C2C1
Rotational constants A, B, C (GHz): 4.07651, 1.84879, 1.36624
Dipole moment mu (Debye): 0.3341
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 948.1738
Zero-point vibrational energy (Hartree): 0.180625
Internal energy at 0 K (Hartree): -311.900317
Internal energy at 298.15 K (Hartree): -311.893418
Enthalpy at 298.15 K (Hartree): -311.892474
Free energy at 298.15 K (Hartree): -311.931335
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1959.625893285
Atomization energy at 298.15 K (kcal/mol): -1973.0727836461
Atomization enthalpy at 298.15 K (kcal/mol): -1984.335315178
Atomization free energy at 298.15 K (kcal/mol): -1825.847249575