Molecule SMILES: CC(CC#N)N(C)C=O
Rotational constants A, B, C (GHz): 1.8265, 1.34984, 0.94042
Dipole moment mu (Debye): 6.2233
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1308.7946
Zero-point vibrational energy (Hartree): 0.157652
Internal energy at 0 K (Hartree): -419.249403
Internal energy at 298.15 K (Hartree): -419.239132
Enthalpy at 298.15 K (Hartree): -419.238188
Free energy at 298.15 K (Hartree): -419.285737
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1840.94825366
Atomization energy at 298.15 K (kcal/mol): -1851.389375911
Atomization enthalpy at 298.15 K (kcal/mol): -1862.058283929
Atomization free energy at 298.15 K (kcal/mol): -1713.877053651