Molecule SMILES: CCC1=C(COC1)C#C
Rotational constants A, B, C (GHz): 1.79139, 1.6033, 0.90087
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1312.5053
Zero-point vibrational energy (Hartree): 0.157747
Internal energy at 0 K (Hartree): -385.872364
Internal energy at 298.15 K (Hartree): -385.862827
Enthalpy at 298.15 K (Hartree): -385.861883
Free energy at 298.15 K (Hartree): -385.90747
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1901.9038504111
Atomization energy at 298.15 K (kcal/mol): -1912.8068192861
Atomization enthalpy at 298.15 K (kcal/mol): -1923.475727304
Atomization free energy at 298.15 K (kcal/mol): -1774.678283188