Molecule SMILES: CC1C2CCCC12C#C
Rotational constants A, B, C (GHz): 2.43272, 1.40207, 1.17422
Dipole moment mu (Debye): 1.0613
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1178.5227
Zero-point vibrational energy (Hartree): 0.182651
Internal energy at 0 K (Hartree): -349.930035
Internal energy at 298.15 K (Hartree): -349.920885
Enthalpy at 298.15 K (Hartree): -349.91994
Free energy at 298.15 K (Hartree): -349.963786
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -2074.426154799
Atomization energy at 298.15 K (kcal/mol): -2087.3497026541
Atomization enthalpy at 298.15 K (kcal/mol): -2099.203975173
Atomization free energy at 298.15 K (kcal/mol): -1933.2353747811