Molecule SMILES: CC1NC(CC#N)C1=O
Rotational constants A, B, C (GHz): 3.33217, 0.95091, 0.80386
Dipole moment mu (Debye): 3.2806
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1403.4034
Zero-point vibrational energy (Hartree): 0.134822
Internal energy at 0 K (Hartree): -418.020292
Internal energy at 298.15 K (Hartree): -418.011132
Enthalpy at 298.15 K (Hartree): -418.010188
Free energy at 298.15 K (Hartree): -418.055209
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1697.521659075
Atomization energy at 298.15 K (kcal/mol): -1706.882838337
Atomization enthalpy at 298.15 K (kcal/mol): -1716.365754345
Atomization free energy at 298.15 K (kcal/mol): -1582.932240585