Molecule SMILES: OCC(O)COCC#C
Rotational constants A, B, C (GHz): 5.89233, 0.57954, 0.54429
Dipole moment mu (Debye): 2.8489
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1965.0562
Zero-point vibrational energy (Hartree): 0.155702
Internal energy at 0 K (Hartree): -460.102873
Internal energy at 298.15 K (Hartree): -460.092276
Enthalpy at 298.15 K (Hartree): -460.091332
Free energy at 298.15 K (Hartree): -460.139616
Heat capacity at 298.15 K (cal/mol K): 37.238
Atomization energy at 0 K (kcal/mol): -1773.1986169661
Atomization energy at 298.15 K (kcal/mol): -1783.4351712831
Atomization enthalpy at 298.15 K (kcal/mol): -1794.1040793011
Atomization free energy at 298.15 K (kcal/mol): -1646.488234632