Molecule SMILES: C1CC2C1C21CCC=C1
Rotational constants A, B, C (GHz): 3.85884, 1.25382, 1.12582
Dipole moment mu (Debye): 0.2096
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1167.1489
Zero-point vibrational energy (Hartree): 0.184781
Internal energy at 0 K (Hartree): -349.93835
Internal energy at 298.15 K (Hartree): -349.930625
Enthalpy at 298.15 K (Hartree): -349.929681
Free energy at 298.15 K (Hartree): -349.971016
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -2079.6438921341
Atomization energy at 298.15 K (kcal/mol): -2093.4616403141
Atomization enthalpy at 298.15 K (kcal/mol): -2105.316540342
Atomization free energy at 298.15 K (kcal/mol): -1937.7722648511