Molecule SMILES: CC1OC(CC#C)C=C1
Rotational constants A, B, C (GHz): 3.2458, 1.05107, 0.87666
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1358.2171
Zero-point vibrational energy (Hartree): 0.157309
Internal energy at 0 K (Hartree): -385.864614
Internal energy at 298.15 K (Hartree): -385.855456
Enthalpy at 298.15 K (Hartree): -385.854511
Free energy at 298.15 K (Hartree): -385.899088
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1897.0406556611
Atomization energy at 298.15 K (kcal/mol): -1908.181450447
Atomization enthalpy at 298.15 K (kcal/mol): -1918.849730956
Atomization free energy at 298.15 K (kcal/mol): -1769.41850275