Molecule SMILES: CC1(CO1)C(C#C)C#C
Rotational constants A, B, C (GHz): 1.97506, 1.50383, 1.08922
Dipole moment mu (Debye): 1.5743
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1174.016
Zero-point vibrational energy (Hartree): 0.131465
Internal energy at 0 K (Hartree): -384.595602
Internal energy at 298.15 K (Hartree): -384.585938
Enthalpy at 298.15 K (Hartree): -384.584994
Free energy at 298.15 K (Hartree): -384.630068
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1728.575824467
Atomization energy at 298.15 K (kcal/mol): -1737.621994211
Atomization enthalpy at 298.15 K (kcal/mol): -1747.104910219
Atomization free energy at 298.15 K (kcal/mol): -1614.319613256