Molecule SMILES: OCC1OC1CC#C
Rotational constants A, B, C (GHz): 6.32627, 0.92034, 0.89127
Dipole moment mu (Debye): 1.6523
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1281.1656
Zero-point vibrational energy (Hartree): 0.128057
Internal energy at 0 K (Hartree): -383.67388
Internal energy at 298.15 K (Hartree): -383.665181
Enthalpy at 298.15 K (Hartree): -383.664237
Free energy at 298.15 K (Hartree): -383.707947
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1544.868172154
Atomization energy at 298.15 K (kcal/mol): -1553.6300803211
Atomization enthalpy at 298.15 K (kcal/mol): -1562.520627833
Atomization free energy at 298.15 K (kcal/mol): -1439.232679585