Molecule SMILES: CC(C)(C#N)NC
Rotational constants A, B, C (GHz): 3.86656, 1.89126, 1.77921
Dipole moment mu (Debye): 4.2439
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 817.5813
Zero-point vibrational energy (Hartree): 0.14703
Internal energy at 0 K (Hartree): -305.90476
Internal energy at 298.15 K (Hartree): -305.896212
Enthalpy at 298.15 K (Hartree): -305.895268
Free energy at 298.15 K (Hartree): -305.937107
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1569.053624032
Atomization energy at 298.15 K (kcal/mol): -1578.798211293
Atomization enthalpy at 298.15 K (kcal/mol): -1588.282382319
Atomization free energy at 298.15 K (kcal/mol): -1457.990806122