Molecule SMILES: CC1CC=C(C#C)C1C
Rotational constants A, B, C (GHz): 3.16029, 1.15339, 0.93015
Dipole moment mu (Debye): 0.7487
Isotropic polarizability alpha (Bohr^3): 93.96
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1320.1939
Zero-point vibrational energy (Hartree): 0.181623
Internal energy at 0 K (Hartree): -349.950415
Internal energy at 298.15 K (Hartree): -349.941009
Enthalpy at 298.15 K (Hartree): -349.940064
Free energy at 298.15 K (Hartree): -349.984154
Heat capacity at 298.15 K (cal/mol K): 36.307
Atomization energy at 0 K (kcal/mol): -2087.2147882191
Atomization energy at 298.15 K (kcal/mol): -2099.9776937701
Atomization enthalpy at 298.15 K (kcal/mol): -2111.831966289
Atomization free energy at 298.15 K (kcal/mol): -1946.016478093