Molecule SMILES: C#CC1(COC1)CC=O
Rotational constants A, B, C (GHz): 2.01255, 1.46217, 1.02229
Dipole moment mu (Debye): 2.9125
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1187.9294
Zero-point vibrational energy (Hartree): 0.133026
Internal energy at 0 K (Hartree): -421.770897
Internal energy at 298.15 K (Hartree): -421.761649
Enthalpy at 298.15 K (Hartree): -421.760705
Free energy at 298.15 K (Hartree): -421.806217
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1701.899161859
Atomization energy at 298.15 K (kcal/mol): -1711.2057478381
Atomization enthalpy at 298.15 K (kcal/mol): -1720.688663846
Atomization free energy at 298.15 K (kcal/mol): -1587.922819662