Molecule SMILES: OCC1OCC1(O)C#C
Rotational constants A, B, C (GHz): 2.90057, 1.07611, 1.04278
Dipole moment mu (Debye): 2.7677
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1226.0205
Zero-point vibrational energy (Hartree): 0.133132
Internal energy at 0 K (Hartree): -458.892275
Internal energy at 298.15 K (Hartree): -458.882831
Enthalpy at 298.15 K (Hartree): -458.881887
Free energy at 298.15 K (Hartree): -458.926825
Heat capacity at 298.15 K (cal/mol K): 34.467
Atomization energy at 0 K (kcal/mol): -1641.3890964981
Atomization energy at 298.15 K (kcal/mol): -1650.572063204
Atomization enthalpy at 298.15 K (kcal/mol): -1660.054979212
Atomization free energy at 298.15 K (kcal/mol): -1526.6735486991