Molecule SMILES: OCC(O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.13576, 1.22096, 0.81154
Dipole moment mu (Debye): 1.9236
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1363.1331
Zero-point vibrational energy (Hartree): 0.131744
Internal energy at 0 K (Hartree): -421.73875
Internal energy at 298.15 K (Hartree): -421.728555
Enthalpy at 298.15 K (Hartree): -421.727611
Free energy at 298.15 K (Hartree): -421.774054
Heat capacity at 298.15 K (cal/mol K): 37.135
Atomization energy at 0 K (kcal/mol): -1681.726630036
Atomization energy at 298.15 K (kcal/mol): -1690.438964992
Atomization enthalpy at 298.15 K (kcal/mol): -1699.921881
Atomization free energy at 298.15 K (kcal/mol): -1567.740247695