Molecule SMILES: C1C(CC1=O)C#CCO
Rotational constants A, B, C (GHz): 7.04551, 0.55311, 0.54394
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1970.6392
Zero-point vibrational energy (Hartree): 0.133221
Internal energy at 0 K (Hartree): -421.793546
Internal energy at 298.15 K (Hartree): -421.783925
Enthalpy at 298.15 K (Hartree): -421.782981
Free energy at 298.15 K (Hartree): -421.830297
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1716.1116132001
Atomization energy at 298.15 K (kcal/mol): -1725.1841383221
Atomization enthalpy at 298.15 K (kcal/mol): -1734.66705433
Atomization free energy at 298.15 K (kcal/mol): -1603.0332363821