Molecule SMILES: CC1OC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.53087, 1.49605, 1.10827
Dipole moment mu (Debye): 5.1819
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1088.2934
Zero-point vibrational energy (Hartree): 0.111442
Internal energy at 0 K (Hartree): -457.780211
Internal energy at 298.15 K (Hartree): -457.771991
Enthalpy at 298.15 K (Hartree): -457.771047
Free energy at 298.15 K (Hartree): -457.81341
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1571.4105478361
Atomization energy at 298.15 K (kcal/mol): -1579.5844800701
Atomization enthalpy at 298.15 K (kcal/mol): -1587.8814040681
Atomization free energy at 298.15 K (kcal/mol): -1469.21819715