Molecule SMILES: C#CC12CCOCC1N2
Rotational constants A, B, C (GHz): 3.36852, 1.30902, 1.10117
Dipole moment mu (Debye): 1.8715
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1121.9104
Zero-point vibrational energy (Hartree): 0.148902
Internal energy at 0 K (Hartree): -401.891099
Internal energy at 298.15 K (Hartree): -401.883205
Enthalpy at 298.15 K (Hartree): -401.882261
Free energy at 298.15 K (Hartree): -401.923319
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1765.0560601821
Atomization energy at 298.15 K (kcal/mol): -1776.100846091
Atomization enthalpy at 298.15 K (kcal/mol): -1786.176758104
Atomization free energy at 298.15 K (kcal/mol): -1642.3968759521