Molecule SMILES: CCC#CC1(CC1)O
Rotational constants A, B, C (GHz): 4.75116, 0.88612, 0.84615
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1439.2263
Zero-point vibrational energy (Hartree): 0.151715
Internal energy at 0 K (Hartree): -347.76445
Internal energy at 298.15 K (Hartree): -347.755244
Enthalpy at 298.15 K (Hartree): -347.7543
Free energy at 298.15 K (Hartree): -347.799298
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1738.0348951331
Atomization energy at 298.15 K (kcal/mol): -1748.2563892341
Atomization enthalpy at 298.15 K (kcal/mol): -1758.332928756
Atomization free energy at 298.15 K (kcal/mol): -1619.7745489931