Molecule SMILES: CC1COC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.44176, 1.00488, 0.8763
Dipole moment mu (Debye): 1.5646
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1347.965
Zero-point vibrational energy (Hartree): 0.1584
Internal energy at 0 K (Hartree): -385.857639
Internal energy at 298.15 K (Hartree): -385.848859
Enthalpy at 298.15 K (Hartree): -385.847915
Free energy at 298.15 K (Hartree): -385.891049
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1892.6637803861
Atomization energy at 298.15 K (kcal/mol): -1904.041773574
Atomization enthalpy at 298.15 K (kcal/mol): -1914.710681592
Atomization free energy at 298.15 K (kcal/mol): -1764.373957899