Molecule SMILES: COCC(=O)OCC#C
Rotational constants A, B, C (GHz): 5.69802, 0.62685, 0.57077
Dipole moment mu (Debye): 2.4666
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1885.4003
Zero-point vibrational energy (Hartree): 0.131517
Internal energy at 0 K (Hartree): -458.935965
Internal energy at 298.15 K (Hartree): -458.925563
Enthalpy at 298.15 K (Hartree): -458.924619
Free energy at 298.15 K (Hartree): -458.973601
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1668.8049647081
Atomization energy at 298.15 K (kcal/mol): -1677.3867777921
Atomization enthalpy at 298.15 K (kcal/mol): -1686.8696938001
Atomization free energy at 298.15 K (kcal/mol): -1556.025909683