Molecule SMILES: CC#CC1(C)OCC1=O
Rotational constants A, B, C (GHz): 2.56908, 1.01951, 0.96979
Dipole moment mu (Debye): 1.3243
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1355.4729
Zero-point vibrational energy (Hartree): 0.131875
Internal energy at 0 K (Hartree): -421.800803
Internal energy at 298.15 K (Hartree): -421.790819
Enthalpy at 298.15 K (Hartree): -421.789875
Free energy at 298.15 K (Hartree): -421.837357
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1720.665446013
Atomization energy at 298.15 K (kcal/mol): -1729.5101853681
Atomization enthalpy at 298.15 K (kcal/mol): -1738.993101376
Atomization free energy at 298.15 K (kcal/mol): -1607.4634499221