Molecule SMILES: CCC#CC1CC1C=O
Rotational constants A, B, C (GHz): 3.24769, 0.69694, 0.60305
Dipole moment mu (Debye): 3.2214
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1868.321
Zero-point vibrational energy (Hartree): 0.15709
Internal energy at 0 K (Hartree): -385.868493
Internal energy at 298.15 K (Hartree): -385.858506
Enthalpy at 298.15 K (Hartree): -385.857562
Free energy at 298.15 K (Hartree): -385.905253
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1899.4747630721
Atomization energy at 298.15 K (kcal/mol): -1910.0953528971
Atomization enthalpy at 298.15 K (kcal/mol): -1920.764260915
Atomization free energy at 298.15 K (kcal/mol): -1773.2870957351