Molecule SMILES: CCC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 5.16736, 0.79606, 0.71195
Dipole moment mu (Debye): 0.8481
Isotropic polarizability alpha (Bohr^3): 95.1
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1616.6597
Zero-point vibrational energy (Hartree): 0.181887
Internal energy at 0 K (Hartree): -349.950404
Internal energy at 298.15 K (Hartree): -349.940977
Enthalpy at 298.15 K (Hartree): -349.940033
Free energy at 298.15 K (Hartree): -349.984781
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -2087.20788562
Atomization energy at 298.15 K (kcal/mol): -2099.9576134821
Atomization enthalpy at 298.15 K (kcal/mol): -2111.81251351
Atomization free energy at 298.15 K (kcal/mol): -1946.4099262361