Molecule SMILES: CC(O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.90166, 1.91332, 1.33977
Dipole moment mu (Debye): 1.2576
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 931.2122
Zero-point vibrational energy (Hartree): 0.127583
Internal energy at 0 K (Hartree): -383.682115
Internal energy at 298.15 K (Hartree): -383.673657
Enthalpy at 298.15 K (Hartree): -383.672713
Free energy at 298.15 K (Hartree): -383.714692
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1550.0357087691
Atomization energy at 298.15 K (kcal/mol): -1558.948846605
Atomization enthalpy at 298.15 K (kcal/mol): -1567.839394117
Atomization free energy at 298.15 K (kcal/mol): -1443.46522779