Molecule SMILES: CN(C)CC#N
Rotational constants A, B, C (GHz): 8.08563, 2.19066, 1.84258
Dipole moment mu (Debye): 4.0824
Isotropic polarizability alpha (Bohr^3): 54.43
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 671.7683
Zero-point vibrational energy (Hartree): 0.119064
Internal energy at 0 K (Hartree): -266.609146
Internal energy at 298.15 K (Hartree): -266.602164
Enthalpy at 298.15 K (Hartree): -266.60122
Free energy at 298.15 K (Hartree): -266.639636
Heat capacity at 298.15 K (cal/mol K): 24.109
Atomization energy at 0 K (kcal/mol): -1287.743849368
Atomization energy at 298.15 K (kcal/mol): -1295.804829982
Atomization enthalpy at 298.15 K (kcal/mol): -1303.510640502
Atomization free energy at 298.15 K (kcal/mol): -1198.013827422