Molecule SMILES: COC(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 2.34269, 1.2051, 0.95354
Dipole moment mu (Debye): 2.3064
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1278.4894
Zero-point vibrational energy (Hartree): 0.131228
Internal energy at 0 K (Hartree): -421.731124
Internal energy at 298.15 K (Hartree): -421.720795
Enthalpy at 298.15 K (Hartree): -421.719851
Free energy at 298.15 K (Hartree): -421.766546
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1676.9412464021
Atomization energy at 298.15 K (kcal/mol): -1685.569495152
Atomization enthalpy at 298.15 K (kcal/mol): -1695.05241116
Atomization free energy at 298.15 K (kcal/mol): -1563.028910123