Molecule SMILES: OCC(O)(CC#C)C#C
Rotational constants A, B, C (GHz): 2.5035, 1.22817, 1.00378
Dipole moment mu (Debye): 2.0655
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1218.3497
Zero-point vibrational energy (Hartree): 0.130808
Internal energy at 0 K (Hartree): -421.743531
Internal energy at 298.15 K (Hartree): -421.733023
Enthalpy at 298.15 K (Hartree): -421.732079
Free energy at 298.15 K (Hartree): -421.77914
Heat capacity at 298.15 K (cal/mol K): 37.989
Atomization energy at 0 K (kcal/mol): -1684.7267505651
Atomization energy at 298.15 K (kcal/mol): -1693.242675204
Atomization enthalpy at 298.15 K (kcal/mol): -1702.725591212
Atomization free energy at 298.15 K (kcal/mol): -1570.931758469