Molecule SMILES: C(C1CC1)C1CCC=C1
Rotational constants A, B, C (GHz): 4.28489, 0.85518, 0.75606
Dipole moment mu (Debye): 0.2175
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1577.0035
Zero-point vibrational energy (Hartree): 0.207218
Internal energy at 0 K (Hartree): -351.157091
Internal energy at 298.15 K (Hartree): -351.148194
Enthalpy at 298.15 K (Hartree): -351.14725
Free energy at 298.15 K (Hartree): -351.191535
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -2216.563218389
Atomization energy at 298.15 K (kcal/mol): -2231.4226315091
Atomization enthalpy at 298.15 K (kcal/mol): -2244.463523547
Atomization free energy at 298.15 K (kcal/mol): -2062.436340336