Molecule SMILES: CCC(N)(COC)C#N
Rotational constants A, B, C (GHz): 2.56897, 1.03111, 0.89117
Dipole moment mu (Debye): 5.1657
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1436.0297
Zero-point vibrational energy (Hartree): 0.180465
Internal energy at 0 K (Hartree): -420.405683
Internal energy at 298.15 K (Hartree): -420.394679
Enthalpy at 298.15 K (Hartree): -420.393735
Free energy at 298.15 K (Hartree): -420.441828
Heat capacity at 298.15 K (cal/mol K): 38.868
Atomization energy at 0 K (kcal/mol): -1938.6727402661
Atomization energy at 298.15 K (kcal/mol): -1950.431003908
Atomization enthalpy at 298.15 K (kcal/mol): -1962.285903936
Atomization free energy at 298.15 K (kcal/mol): -1798.111979284