Molecule SMILES: CCNC(C)(CC)C#N
Rotational constants A, B, C (GHz): 2.40388, 0.99821, 0.87942
Dipole moment mu (Debye): 4.1987
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1507.5345
Zero-point vibrational energy (Hartree): 0.203692
Internal energy at 0 K (Hartree): -384.48553
Internal energy at 298.15 K (Hartree): -384.474284
Enthalpy at 298.15 K (Hartree): -384.47334
Free energy at 298.15 K (Hartree): -384.521804
Heat capacity at 298.15 K (cal/mol K): 40.653
Atomization energy at 0 K (kcal/mol): -2125.110684238
Atomization energy at 298.15 K (kcal/mol): -2138.4948236991
Atomization enthalpy at 298.15 K (kcal/mol): -2151.535715737
Atomization free energy at 298.15 K (kcal/mol): -1971.515933817