Molecule SMILES: CC#CCOCC=O
Rotational constants A, B, C (GHz): 9.97035, 0.60588, 0.57736
Dipole moment mu (Debye): 3.2402
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1848.7244
Zero-point vibrational energy (Hartree): 0.125855
Internal energy at 0 K (Hartree): -383.705594
Internal energy at 298.15 K (Hartree): -383.695601
Enthalpy at 298.15 K (Hartree): -383.694657
Free energy at 298.15 K (Hartree): -383.743712
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1564.7689925801
Atomization energy at 298.15 K (kcal/mol): -1572.7189041011
Atomization enthalpy at 298.15 K (kcal/mol): -1581.609451613
Atomization free energy at 298.15 K (kcal/mol): -1461.6755389701