Molecule SMILES: OCC(OCC=O)C#C
Rotational constants A, B, C (GHz): 2.80311, 0.82426, 0.70101
Dipole moment mu (Debye): 2.0582
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1577.2534
Zero-point vibrational energy (Hartree): 0.130825
Internal energy at 0 K (Hartree): -458.906318
Internal energy at 298.15 K (Hartree): -458.895923
Enthalpy at 298.15 K (Hartree): -458.894979
Free energy at 298.15 K (Hartree): -458.943661
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -1650.2012053851
Atomization energy at 298.15 K (kcal/mol): -1658.787411032
Atomization enthalpy at 298.15 K (kcal/mol): -1668.27032704
Atomization free energy at 298.15 K (kcal/mol): -1537.2382902231