Molecule SMILES: CC1(CNC1C=O)C#N
Rotational constants A, B, C (GHz): 2.12913, 1.46139, 1.15227
Dipole moment mu (Debye): 4.4024
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1123.6373
Zero-point vibrational energy (Hartree): 0.134631
Internal energy at 0 K (Hartree): -418.003106
Internal energy at 298.15 K (Hartree): -417.993988
Enthalpy at 298.15 K (Hartree): -417.993044
Free energy at 298.15 K (Hartree): -418.037586
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1686.737289401
Atomization energy at 298.15 K (kcal/mol): -1696.1248240411
Atomization enthalpy at 298.15 K (kcal/mol): -1705.607740049
Atomization free energy at 298.15 K (kcal/mol): -1571.873649478