Molecule SMILES: CC#CC(C)C(O)C=O
Rotational constants A, B, C (GHz): 3.24551, 0.8155, 0.67627
Dipole moment mu (Debye): 2.3483
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1658.946
Zero-point vibrational energy (Hartree): 0.155064
Internal energy at 0 K (Hartree): -423.010928
Internal energy at 298.15 K (Hartree): -423.000002
Enthalpy at 298.15 K (Hartree): -422.999058
Free energy at 298.15 K (Hartree): -423.048908
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -1852.178154724
Atomization energy at 298.15 K (kcal/mol): -1862.2088860891
Atomization enthalpy at 298.15 K (kcal/mol): -1872.877794107
Atomization free energy at 298.15 K (kcal/mol): -1726.5000246951