Molecule SMILES: CCOC(CNC)C#N
Rotational constants A, B, C (GHz): 2.72775, 0.80524, 0.6496
Dipole moment mu (Debye): 2.8026
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1786.5506
Zero-point vibrational energy (Hartree): 0.180622
Internal energy at 0 K (Hartree): -420.400772
Internal energy at 298.15 K (Hartree): -420.389742
Enthalpy at 298.15 K (Hartree): -420.388798
Free energy at 298.15 K (Hartree): -420.438053
Heat capacity at 298.15 K (cal/mol K): 37.687
Atomization energy at 0 K (kcal/mol): -1935.5910435671
Atomization energy at 298.15 K (kcal/mol): -1947.3329919751
Atomization enthalpy at 298.15 K (kcal/mol): -1959.187892003
Atomization free energy at 298.15 K (kcal/mol): -1795.743132809