Molecule SMILES: CC(C)NC(CO)C#N
Rotational constants A, B, C (GHz): 2.31802, 0.98712, 0.8168
Dipole moment mu (Debye): 3.672
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1503.2086
Zero-point vibrational energy (Hartree): 0.180838
Internal energy at 0 K (Hartree): -420.408116
Internal energy at 298.15 K (Hartree): -420.397403
Enthalpy at 298.15 K (Hartree): -420.396459
Free energy at 298.15 K (Hartree): -420.444405
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -1940.199469663
Atomization energy at 298.15 K (kcal/mol): -1952.1403384241
Atomization enthalpy at 298.15 K (kcal/mol): -1963.995238452
Atomization free energy at 298.15 K (kcal/mol): -1799.7290699771