Molecule SMILES: CNC1(CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.1226, 1.6004, 1.06843
Dipole moment mu (Debye): 3.4258
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1142.6565
Zero-point vibrational energy (Hartree): 0.13435
Internal energy at 0 K (Hartree): -418.003605
Internal energy at 298.15 K (Hartree): -417.994213
Enthalpy at 298.15 K (Hartree): -417.993269
Free energy at 298.15 K (Hartree): -418.038158
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1687.050416392
Atomization energy at 298.15 K (kcal/mol): -1696.2660135661
Atomization enthalpy at 298.15 K (kcal/mol): -1705.748929574
Atomization free energy at 298.15 K (kcal/mol): -1572.232584626