Molecule SMILES: OCC#CC1OC1C#C
Rotational constants A, B, C (GHz): 3.16816, 0.76946, 0.65014
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1654.7971
Zero-point vibrational energy (Hartree): 0.109137
Internal energy at 0 K (Hartree): -420.521499
Internal energy at 298.15 K (Hartree): -420.511941
Enthalpy at 298.15 K (Hartree): -420.510997
Free energy at 298.15 K (Hartree): -420.557831
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1545.7422921911
Atomization energy at 298.15 K (kcal/mol): -1553.077244892
Atomization enthalpy at 298.15 K (kcal/mol): -1561.37416889
Atomization free energy at 298.15 K (kcal/mol): -1445.771950874