Molecule SMILES: CC(C)NC(C)C#N
Rotational constants A, B, C (GHz): 3.45608, 1.06432, 1.01081
Dipole moment mu (Debye): 4.5632
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1278.3944
Zero-point vibrational energy (Hartree): 0.175498
Internal energy at 0 K (Hartree): -345.197181
Internal energy at 298.15 K (Hartree): -345.187326
Enthalpy at 298.15 K (Hartree): -345.186382
Free energy at 298.15 K (Hartree): -345.232469
Heat capacity at 298.15 K (cal/mol K): 35.256
Atomization energy at 0 K (kcal/mol): -1848.359762459
Atomization energy at 298.15 K (kcal/mol): -1859.950481198
Atomization enthalpy at 298.15 K (kcal/mol): -1871.21301273
Atomization free energy at 298.15 K (kcal/mol): -1716.644368341