Molecule SMILES: CC#CC1COC1C=O
Rotational constants A, B, C (GHz): 2.25017, 1.14981, 0.82732
Dipole moment mu (Debye): 2.9177
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1396.5191
Zero-point vibrational energy (Hartree): 0.132877
Internal energy at 0 K (Hartree): -421.784409
Internal energy at 298.15 K (Hartree): -421.774559
Enthalpy at 298.15 K (Hartree): -421.773615
Free energy at 298.15 K (Hartree): -421.821778
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1710.3780634671
Atomization energy at 298.15 K (kcal/mol): -1719.3068890281
Atomization enthalpy at 298.15 K (kcal/mol): -1728.789805036
Atomization free energy at 298.15 K (kcal/mol): -1597.6874872111