Molecule SMILES: C#CC(C#C)C1(CC1)O
Rotational constants A, B, C (GHz): 1.90419, 1.72363, 1.05188
Dipole moment mu (Debye): 1.0322
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1155.915
Zero-point vibrational energy (Hartree): 0.132085
Internal energy at 0 K (Hartree): -384.596536
Internal energy at 298.15 K (Hartree): -384.587125
Enthalpy at 298.15 K (Hartree): -384.586181
Free energy at 298.15 K (Hartree): -384.630441
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -1729.1619178731
Atomization energy at 298.15 K (kcal/mol): -1738.366847394
Atomization enthalpy at 298.15 K (kcal/mol): -1747.849763402
Atomization free energy at 298.15 K (kcal/mol): -1614.5536741131