Molecule SMILES: CC1C=CCOC1C#C
Rotational constants A, B, C (GHz): 2.79703, 1.40493, 1.06517
Dipole moment mu (Debye): 1.3712
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1164.0949
Zero-point vibrational energy (Hartree): 0.15849
Internal energy at 0 K (Hartree): -385.85886
Internal energy at 298.15 K (Hartree): -385.850139
Enthalpy at 298.15 K (Hartree): -385.849195
Free energy at 298.15 K (Hartree): -385.891897
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1893.429968875
Atomization energy at 298.15 K (kcal/mol): -1904.8449850941
Atomization enthalpy at 298.15 K (kcal/mol): -1915.513893112
Atomization free energy at 298.15 K (kcal/mol): -1764.906085531