Molecule SMILES: CC1C(O)C(=O)C1C#C
Rotational constants A, B, C (GHz): 2.69949, 1.33163, 1.05968
Dipole moment mu (Debye): 1.9285
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1151.1735
Zero-point vibrational energy (Hartree): 0.132587
Internal energy at 0 K (Hartree): -421.794401
Internal energy at 298.15 K (Hartree): -421.784841
Enthalpy at 298.15 K (Hartree): -421.783896
Free energy at 298.15 K (Hartree): -421.828765
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1716.648133395
Atomization energy at 298.15 K (kcal/mol): -1725.758936566
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2412250651
Atomization free energy at 298.15 K (kcal/mol): -1602.071892594