Molecule SMILES: CC1=CCC(OC1)C#C
Rotational constants A, B, C (GHz): 4.70648, 0.97752, 0.83789
Dipole moment mu (Debye): 1.5779
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1380.8425
Zero-point vibrational energy (Hartree): 0.158109
Internal energy at 0 K (Hartree): -385.864822
Internal energy at 298.15 K (Hartree): -385.855903
Enthalpy at 298.15 K (Hartree): -385.854959
Free energy at 298.15 K (Hartree): -385.898222
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1897.1711775331
Atomization energy at 298.15 K (kcal/mol): -1908.4619469701
Atomization enthalpy at 298.15 K (kcal/mol): -1919.130854988
Atomization free energy at 298.15 K (kcal/mol): -1768.875079956