Molecule SMILES: CC1(C#C)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.2247, 1.209, 1.00647
Dipole moment mu (Debye): 2.5173
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1243.1143
Zero-point vibrational energy (Hartree): 0.131918
Internal energy at 0 K (Hartree): -421.782083
Internal energy at 298.15 K (Hartree): -421.772321
Enthalpy at 298.15 K (Hartree): -421.771377
Free energy at 298.15 K (Hartree): -421.81654
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1708.9184775331
Atomization energy at 298.15 K (kcal/mol): -1717.902523886
Atomization enthalpy at 298.15 K (kcal/mol): -1727.385439894
Atomization free energy at 298.15 K (kcal/mol): -1594.400595069