Molecule SMILES: C#CCOC(=O)CCO
Rotational constants A, B, C (GHz): 5.64432, 0.60214, 0.54963
Dipole moment mu (Debye): 0.0824
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1919.7054
Zero-point vibrational energy (Hartree): 0.132068
Internal energy at 0 K (Hartree): -458.950263
Internal energy at 298.15 K (Hartree): -458.939855
Enthalpy at 298.15 K (Hartree): -458.938911
Free energy at 298.15 K (Hartree): -458.987924
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1677.7770883901
Atomization energy at 298.15 K (kcal/mol): -1686.3551364201
Atomization enthalpy at 298.15 K (kcal/mol): -1695.8380524281
Atomization free energy at 298.15 K (kcal/mol): -1565.0137210901