Molecule SMILES: CC(C#C)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.43512, 1.34696, 1.07204
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1163.8861
Zero-point vibrational energy (Hartree): 0.131969
Internal energy at 0 K (Hartree): -421.779178
Internal energy at 298.15 K (Hartree): -421.769729
Enthalpy at 298.15 K (Hartree): -421.768785
Free energy at 298.15 K (Hartree): -421.813588
Heat capacity at 298.15 K (cal/mol K): 34.284
Atomization energy at 0 K (kcal/mol): -1707.0955638881
Atomization energy at 298.15 K (kcal/mol): -1716.2760205581
Atomization enthalpy at 298.15 K (kcal/mol): -1725.758936566
Atomization free energy at 298.15 K (kcal/mol): -1592.5481885011