Molecule SMILES: COCC#CC(C)O
Rotational constants A, B, C (GHz): 6.55926, 0.66665, 0.63014
Dipole moment mu (Debye): 2.6331
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1794.8172
Zero-point vibrational energy (Hartree): 0.1504
Internal energy at 0 K (Hartree): -384.892061
Internal energy at 298.15 K (Hartree): -384.881897
Enthalpy at 298.15 K (Hartree): -384.880953
Free energy at 298.15 K (Hartree): -384.928702
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -1681.4360933691
Atomization energy at 298.15 K (kcal/mol): -1691.0558063391
Atomization enthalpy at 298.15 K (kcal/mol): -1701.132345861
Atomization free energy at 298.15 K (kcal/mol): -1564.044847194