Molecule SMILES: CC(C#C)C1OCC1=O
Rotational constants A, B, C (GHz): 2.41237, 1.38361, 0.92446
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1236.3812
Zero-point vibrational energy (Hartree): 0.132626
Internal energy at 0 K (Hartree): -421.78632
Internal energy at 298.15 K (Hartree): -421.777054
Enthalpy at 298.15 K (Hartree): -421.776109
Free energy at 298.15 K (Hartree): -421.820882
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1711.5772331661
Atomization energy at 298.15 K (kcal/mol): -1720.8725239831
Atomization enthalpy at 298.15 K (kcal/mol): -1730.3548124821
Atomization free energy at 298.15 K (kcal/mol): -1597.125239147