Molecule SMILES: OC12CC(C1)C(=C2)C#C
Rotational constants A, B, C (GHz): 4.23665, 1.12396, 1.0304
Dipole moment mu (Debye): 1.0242
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1172.215
Zero-point vibrational energy (Hartree): 0.135241
Internal energy at 0 K (Hartree): -384.628471
Internal energy at 298.15 K (Hartree): -384.620608
Enthalpy at 298.15 K (Hartree): -384.619664
Free energy at 298.15 K (Hartree): -384.660442
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1749.201417788
Atomization energy at 298.15 K (kcal/mol): -1759.3777312411
Atomization enthalpy at 298.15 K (kcal/mol): -1768.860647249
Atomization free energy at 298.15 K (kcal/mol): -1633.3795716221