Molecule SMILES: CC1C(O)C1(C=O)C#C
Rotational constants A, B, C (GHz): 2.29442, 1.3394, 1.21761
Dipole moment mu (Debye): 2.3694
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1128.6886
Zero-point vibrational energy (Hartree): 0.132362
Internal energy at 0 K (Hartree): -421.791296
Internal energy at 298.15 K (Hartree): -421.781931
Enthalpy at 298.15 K (Hartree): -421.780987
Free energy at 298.15 K (Hartree): -421.82486
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1714.6997179501
Atomization energy at 298.15 K (kcal/mol): -1723.932885376
Atomization enthalpy at 298.15 K (kcal/mol): -1733.415801384
Atomization free energy at 298.15 K (kcal/mol): -1599.621469949