Molecule SMILES: C#CCOc1cocn1
Rotational constants A, B, C (GHz): 7.71708, 0.79289, 0.72223
Dipole moment mu (Debye): 0.4192
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1454.7797
Zero-point vibrational energy (Hartree): 0.100108
Internal energy at 0 K (Hartree): -436.660776
Internal energy at 298.15 K (Hartree): -436.652706
Enthalpy at 298.15 K (Hartree): -436.651762
Free energy at 298.15 K (Hartree): -436.694742
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1484.5356918401
Atomization energy at 298.15 K (kcal/mol): -1491.9151976801
Atomization enthalpy at 298.15 K (kcal/mol): -1499.619125673
Atomization free energy at 298.15 K (kcal/mol): -1389.458038196