Molecule SMILES: CC1(OCC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.67131, 1.3779, 1.2553
Dipole moment mu (Debye): 2.9568
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1057.7598
Zero-point vibrational energy (Hartree): 0.110009
Internal energy at 0 K (Hartree): -457.767248
Internal energy at 298.15 K (Hartree): -457.75886
Enthalpy at 298.15 K (Hartree): -457.757916
Free energy at 298.15 K (Hartree): -457.800307
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1563.2761486691
Atomization energy at 298.15 K (kcal/mol): -1571.344659391
Atomization enthalpy at 298.15 K (kcal/mol): -1579.641583389
Atomization free energy at 298.15 K (kcal/mol): -1460.995946723