Molecule SMILES: CC1=C(CCOC1)C#C
Rotational constants A, B, C (GHz): 2.63231, 1.37649, 0.93887
Dipole moment mu (Debye): 0.8704
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1246.4304
Zero-point vibrational energy (Hartree): 0.15848
Internal energy at 0 K (Hartree): -385.875836
Internal energy at 298.15 K (Hartree): -385.866843
Enthalpy at 298.15 K (Hartree): -385.865898
Free energy at 298.15 K (Hartree): -385.909325
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1904.082561659
Atomization energy at 298.15 K (kcal/mol): -1915.3268954301
Atomization enthalpy at 298.15 K (kcal/mol): -1925.995175939
Atomization free energy at 298.15 K (kcal/mol): -1775.8423123831