Molecule SMILES: CC#CCC(C)OC=O
Rotational constants A, B, C (GHz): 1.931, 1.08397, 0.72614
Dipole moment mu (Debye): 3.9146
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1575.6361
Zero-point vibrational energy (Hartree): 0.155462
Internal energy at 0 K (Hartree): -423.035023
Internal energy at 298.15 K (Hartree): -423.024146
Enthalpy at 298.15 K (Hartree): -423.023201
Free energy at 298.15 K (Hartree): -423.072905
Heat capacity at 298.15 K (cal/mol K): 36.606
Atomization energy at 0 K (kcal/mol): -1867.2979840791
Atomization energy at 298.15 K (kcal/mol): -1877.3594633851
Atomization enthalpy at 298.15 K (kcal/mol): -1888.027743894
Atomization free energy at 298.15 K (kcal/mol): -1741.5583581681