Molecule SMILES: CC1(OC1CC#C)C#C
Rotational constants A, B, C (GHz): 3.92847, 0.85893, 0.77793
Dipole moment mu (Debye): 1.945
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1469.7433
Zero-point vibrational energy (Hartree): 0.1312
Internal energy at 0 K (Hartree): -384.601724
Internal energy at 298.15 K (Hartree): -384.59189
Enthalpy at 298.15 K (Hartree): -384.590946
Free energy at 298.15 K (Hartree): -384.636719
Heat capacity at 298.15 K (cal/mol K): 35.891
Atomization energy at 0 K (kcal/mol): -1732.417434565
Atomization energy at 298.15 K (kcal/mol): -1741.356927779
Atomization enthalpy at 298.15 K (kcal/mol): -1750.839843787
Atomization free energy at 298.15 K (kcal/mol): -1618.493175615