Molecule SMILES: C1C2CC=C3CCCC123
Rotational constants A, B, C (GHz): 3.00135, 1.66112, 1.24534
Dipole moment mu (Debye): 0.4392
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1069.7737
Zero-point vibrational energy (Hartree): 0.18577
Internal energy at 0 K (Hartree): -349.96899
Internal energy at 298.15 K (Hartree): -349.961677
Enthalpy at 298.15 K (Hartree): -349.960733
Free energy at 298.15 K (Hartree): -350.000371
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -2098.8707678941
Atomization energy at 298.15 K (kcal/mol): -2112.9470497821
Atomization enthalpy at 298.15 K (kcal/mol): -2124.80194981
Atomization free energy at 298.15 K (kcal/mol): -1956.192791546