Molecule SMILES: CC(C)(C#C)C(=O)OC
Rotational constants A, B, C (GHz): 2.70795, 1.18383, 1.00933
Dipole moment mu (Debye): 2.1543
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1270.3933
Zero-point vibrational energy (Hartree): 0.154948
Internal energy at 0 K (Hartree): -423.027723
Internal energy at 298.15 K (Hartree): -423.016979
Enthalpy at 298.15 K (Hartree): -423.016035
Free energy at 298.15 K (Hartree): -423.063866
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -1862.717168379
Atomization energy at 298.15 K (kcal/mol): -1872.862106382
Atomization enthalpy at 298.15 K (kcal/mol): -1883.5310144
Atomization free energy at 298.15 K (kcal/mol): -1735.886304317