Molecule SMILES: CC1(O)C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.5257, 1.40833, 1.16982
Dipole moment mu (Debye): 3.1525
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1084.8682
Zero-point vibrational energy (Hartree): 0.108885
Internal energy at 0 K (Hartree): -457.745657
Internal energy at 298.15 K (Hartree): -457.736422
Enthalpy at 298.15 K (Hartree): -457.735478
Free energy at 298.15 K (Hartree): -457.779704
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1549.7276018501
Atomization energy at 298.15 K (kcal/mol): -1557.264612449
Atomization enthalpy at 298.15 K (kcal/mol): -1565.5615364471
Atomization free energy at 298.15 K (kcal/mol): -1448.067378796