Molecule SMILES: CCN(CC#N)C(C)C
Rotational constants A, B, C (GHz): 1.86423, 1.1535, 0.88246
Dipole moment mu (Debye): 4.3409
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1466.973
Zero-point vibrational energy (Hartree): 0.203387
Internal energy at 0 K (Hartree): -384.475443
Internal energy at 298.15 K (Hartree): -384.46422
Enthalpy at 298.15 K (Hartree): -384.463276
Free energy at 298.15 K (Hartree): -384.51261
Heat capacity at 298.15 K (cal/mol K): 39.976
Atomization energy at 0 K (kcal/mol): -2118.781000955
Atomization energy at 298.15 K (kcal/mol): -2132.1795731231
Atomization enthalpy at 298.15 K (kcal/mol): -2145.220465161
Atomization free energy at 298.15 K (kcal/mol): -1965.746616071