Molecule SMILES: OCC1OC(C#C)C1O
Rotational constants A, B, C (GHz): 2.27657, 1.29402, 1.13981
Dipole moment mu (Debye): 2.1267
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1153.8691
Zero-point vibrational energy (Hartree): 0.133777
Internal energy at 0 K (Hartree): -458.894366
Internal energy at 298.15 K (Hartree): -458.885144
Enthalpy at 298.15 K (Hartree): -458.884199
Free energy at 298.15 K (Hartree): -458.928789
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1642.7012178171
Atomization energy at 298.15 K (kcal/mol): -1652.0234915211
Atomization enthalpy at 298.15 K (kcal/mol): -1661.50578002
Atomization free energy at 298.15 K (kcal/mol): -1527.905976375