Molecule SMILES: OCC#CC(CO)C#C
Rotational constants A, B, C (GHz): 3.13233, 0.66756, 0.57798
Dipole moment mu (Debye): 2.0389
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1868.9441
Zero-point vibrational energy (Hartree): 0.132692
Internal energy at 0 K (Hartree): -421.743362
Internal energy at 298.15 K (Hartree): -421.732796
Enthalpy at 298.15 K (Hartree): -421.731852
Free energy at 298.15 K (Hartree): -421.781164
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -1684.6207015441
Atomization energy at 298.15 K (kcal/mol): -1693.100230661
Atomization enthalpy at 298.15 K (kcal/mol): -1702.583146669
Atomization free energy at 298.15 K (kcal/mol): -1572.2018366851