Molecule SMILES: CC(=O)C1(C)NC1C#N
Rotational constants A, B, C (GHz): 2.18376, 1.46293, 1.11269
Dipole moment mu (Debye): 4.4476
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1143.599
Zero-point vibrational energy (Hartree): 0.133557
Internal energy at 0 K (Hartree): -418.016545
Internal energy at 298.15 K (Hartree): -418.007006
Enthalpy at 298.15 K (Hartree): -418.006061
Free energy at 298.15 K (Hartree): -418.051368
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1695.170382852
Atomization energy at 298.15 K (kcal/mol): -1704.2937362031
Atomization enthalpy at 298.15 K (kcal/mol): -1713.776024702
Atomization free energy at 298.15 K (kcal/mol): -1580.5219785161