Molecule SMILES: O=CCC(OC=O)C#C
Rotational constants A, B, C (GHz): 1.92455, 1.09115, 0.7211
Dipole moment mu (Debye): 3.4396
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1467.6901
Zero-point vibrational energy (Hartree): 0.107744
Internal energy at 0 K (Hartree): -457.747178
Internal energy at 298.15 K (Hartree): -457.737321
Enthalpy at 298.15 K (Hartree): -457.736376
Free energy at 298.15 K (Hartree): -457.783995
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1550.6820430391
Atomization energy at 298.15 K (kcal/mol): -1557.8287430401
Atomization enthalpy at 298.15 K (kcal/mol): -1566.1250395291
Atomization free energy at 298.15 K (kcal/mol): -1450.760019915