Molecule SMILES: CC1(C)C(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.65695, 1.55841, 1.02009
Dipole moment mu (Debye): 3.1644
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1260.8961
Zero-point vibrational energy (Hartree): 0.1555
Internal energy at 0 K (Hartree): -385.863026
Internal energy at 298.15 K (Hartree): -385.853065
Enthalpy at 298.15 K (Hartree): -385.852121
Free energy at 298.15 K (Hartree): -385.897559
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -1896.044171369
Atomization energy at 298.15 K (kcal/mol): -1906.6810764281
Atomization enthalpy at 298.15 K (kcal/mol): -1917.349984446
Atomization free energy at 298.15 K (kcal/mol): -1768.4590414891