Molecule SMILES: OC(CCOC=O)C#C
Rotational constants A, B, C (GHz): 4.483, 0.59774, 0.56403
Dipole moment mu (Debye): 3.7641
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1880.4584
Zero-point vibrational energy (Hartree): 0.132268
Internal energy at 0 K (Hartree): -458.940237
Internal energy at 298.15 K (Hartree): -458.930031
Enthalpy at 298.15 K (Hartree): -458.929086
Free energy at 298.15 K (Hartree): -458.977115
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -1671.4856831561
Atomization energy at 298.15 K (kcal/mol): -1680.190488004
Atomization enthalpy at 298.15 K (kcal/mol): -1689.672776503
Atomization free energy at 298.15 K (kcal/mol): -1558.2309763091