Molecule SMILES: CC1CC=C(C)C1C#C
Rotational constants A, B, C (GHz): 2.00289, 1.64079, 1.05213
Dipole moment mu (Debye): 0.5395
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1231.8396
Zero-point vibrational energy (Hartree): 0.181186
Internal energy at 0 K (Hartree): -349.946697
Internal energy at 298.15 K (Hartree): -349.937107
Enthalpy at 298.15 K (Hartree): -349.936163
Free energy at 298.15 K (Hartree): -349.980766
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -2084.881709757
Atomization energy at 298.15 K (kcal/mol): -2097.5291536521
Atomization enthalpy at 298.15 K (kcal/mol): -2109.38405368
Atomization free energy at 298.15 K (kcal/mol): -1943.8904776011