Molecule SMILES: C1C2C3CCC=CC1C23
Rotational constants A, B, C (GHz): 2.64339, 1.85822, 1.34976
Dipole moment mu (Debye): 0.3683
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1019.5196
Zero-point vibrational energy (Hartree): 0.186656
Internal energy at 0 K (Hartree): -349.934832
Internal energy at 298.15 K (Hartree): -349.927785
Enthalpy at 298.15 K (Hartree): -349.926841
Free energy at 298.15 K (Hartree): -349.965843
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -2077.436315472
Atomization energy at 298.15 K (kcal/mol): -2091.679514754
Atomization enthalpy at 298.15 K (kcal/mol): -2103.534414782
Atomization free energy at 298.15 K (kcal/mol): -1934.5261607941