Molecule SMILES: CCC1CCC=C1C#C
Rotational constants A, B, C (GHz): 1.88266, 1.49968, 0.87018
Dipole moment mu (Debye): 0.6602
Isotropic polarizability alpha (Bohr^3): 94.26
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1369.1021
Zero-point vibrational energy (Hartree): 0.182029
Internal energy at 0 K (Hartree): -349.950674
Internal energy at 298.15 K (Hartree): -349.941271
Enthalpy at 298.15 K (Hartree): -349.940327
Free energy at 298.15 K (Hartree): -349.984893
Heat capacity at 298.15 K (cal/mol K): 35.626
Atomization energy at 0 K (kcal/mol): -2087.37731305
Atomization energy at 298.15 K (kcal/mol): -2100.142101128
Atomization enthalpy at 298.15 K (kcal/mol): -2111.997001156
Atomization free energy at 298.15 K (kcal/mol): -1946.4802072441