Molecule SMILES: CC(=O)C1(CNC1)C#N
Rotational constants A, B, C (GHz): 1.89558, 1.75398, 1.17887
Dipole moment mu (Debye): 2.4168
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1099.778
Zero-point vibrational energy (Hartree): 0.134907
Internal energy at 0 K (Hartree): -418.010278
Internal energy at 298.15 K (Hartree): -418.001116
Enthalpy at 298.15 K (Hartree): -418.000172
Free energy at 298.15 K (Hartree): -418.044875
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1691.2377839491
Atomization energy at 298.15 K (kcal/mol): -1700.597708193
Atomization enthalpy at 298.15 K (kcal/mol): -1710.080624201
Atomization free energy at 298.15 K (kcal/mol): -1576.447562579