Molecule SMILES: CC#CC(C)O
Rotational constants A, B, C (GHz): 8.01526, 1.71359, 1.49741
Dipole moment mu (Debye): 1.89
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 819.2949
Zero-point vibrational energy (Hartree): 0.117252
Internal energy at 0 K (Hartree): -270.408713
Internal energy at 298.15 K (Hartree): -270.400789
Enthalpy at 298.15 K (Hartree): -270.399845
Free energy at 298.15 K (Hartree): -270.441577
Heat capacity at 298.15 K (cal/mol K): 26.384
Atomization energy at 0 K (kcal/mol): -1322.84544781
Atomization energy at 298.15 K (kcal/mol): -1330.315942455
Atomization enthalpy at 298.15 K (kcal/mol): -1338.021752975
Atomization free energy at 298.15 K (kcal/mol): -1234.965322396