Molecule SMILES: OCC(O)(CC=O)C#C
Rotational constants A, B, C (GHz): 2.4799, 1.23853, 1.07506
Dipole moment mu (Debye): 3.5444
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1174.6852
Zero-point vibrational energy (Hartree): 0.131834
Internal energy at 0 K (Hartree): -458.923004
Internal energy at 298.15 K (Hartree): -458.913011
Enthalpy at 298.15 K (Hartree): -458.912067
Free energy at 298.15 K (Hartree): -458.957776
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -1660.6718205591
Atomization energy at 298.15 K (kcal/mol): -1669.510284824
Atomization enthalpy at 298.15 K (kcal/mol): -1678.993200832
Atomization free energy at 298.15 K (kcal/mol): -1546.095579758