Molecule SMILES: CC1C(O)C1C#CC=O
Rotational constants A, B, C (GHz): 3.38533, 0.76025, 0.72807
Dipole moment mu (Debye): 3.917
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1589.0179
Zero-point vibrational energy (Hartree): 0.133004
Internal energy at 0 K (Hartree): -421.789058
Internal energy at 298.15 K (Hartree): -421.779138
Enthalpy at 298.15 K (Hartree): -421.778194
Free energy at 298.15 K (Hartree): -421.82497
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1713.2953528081
Atomization energy at 298.15 K (kcal/mol): -1722.180252739
Atomization enthalpy at 298.15 K (kcal/mol): -1731.663168747
Atomization free energy at 298.15 K (kcal/mol): -1599.690495939