Molecule SMILES: CC(C)NC(=O)CC#N
Rotational constants A, B, C (GHz): 2.27781, 1.00062, 0.82378
Dipole moment mu (Debye): 1.4109
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1473.5603
Zero-point vibrational energy (Hartree): 0.157483
Internal energy at 0 K (Hartree): -419.267949
Internal energy at 298.15 K (Hartree): -419.257549
Enthalpy at 298.15 K (Hartree): -419.256605
Free energy at 298.15 K (Hartree): -419.305591
Heat capacity at 298.15 K (cal/mol K): 36.264
Atomization energy at 0 K (kcal/mol): -1852.586035574
Atomization energy at 298.15 K (kcal/mol): -1862.946209164
Atomization enthalpy at 298.15 K (kcal/mol): -1873.615117182
Atomization free energy at 298.15 K (kcal/mol): -1726.335617337