Molecule SMILES: COC(C)C#CC(C)=O
Rotational constants A, B, C (GHz): 2.87948, 0.75057, 0.62266
Dipole moment mu (Debye): 3.1366
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1807.6321
Zero-point vibrational energy (Hartree): 0.154802
Internal energy at 0 K (Hartree): -423.008664
Internal energy at 298.15 K (Hartree): -422.997604
Enthalpy at 298.15 K (Hartree): -422.99666
Free energy at 298.15 K (Hartree): -423.046757
Heat capacity at 298.15 K (cal/mol K): 37.251
Atomization energy at 0 K (kcal/mol): -1850.7574743481
Atomization energy at 298.15 K (kcal/mol): -1860.7041195071
Atomization enthalpy at 298.15 K (kcal/mol): -1871.373027525
Atomization free energy at 298.15 K (kcal/mol): -1725.150252836