Molecule SMILES: CC#CC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.51248, 1.08219, 0.83146
Dipole moment mu (Debye): 4.2544
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1406.5747
Zero-point vibrational energy (Hartree): 0.133731
Internal energy at 0 K (Hartree): -421.836455
Internal energy at 298.15 K (Hartree): -421.826828
Enthalpy at 298.15 K (Hartree): -421.825884
Free energy at 298.15 K (Hartree): -421.873119
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1743.0373968811
Atomization energy at 298.15 K (kcal/mol): -1752.1061569491
Atomization enthalpy at 298.15 K (kcal/mol): -1761.589072957
Atomization free energy at 298.15 K (kcal/mol): -1629.90442678