Molecule SMILES: CC(C)(CC#C)OC=O
Rotational constants A, B, C (GHz): 2.14707, 1.17449, 0.92528
Dipole moment mu (Debye): 4.2966
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1335.2531
Zero-point vibrational energy (Hartree): 0.154436
Internal energy at 0 K (Hartree): -423.021658
Internal energy at 298.15 K (Hartree): -423.011197
Enthalpy at 298.15 K (Hartree): -423.010253
Free energy at 298.15 K (Hartree): -423.057135
Heat capacity at 298.15 K (cal/mol K): 37.706
Atomization energy at 0 K (kcal/mol): -1858.9113262941
Atomization energy at 298.15 K (kcal/mol): -1869.2338493441
Atomization enthalpy at 298.15 K (kcal/mol): -1879.902757362
Atomization free energy at 298.15 K (kcal/mol): -1731.6625412381