Molecule SMILES: CC1CC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.29978, 1.19292, 1.01854
Dipole moment mu (Debye): 5.1235
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1209.4052
Zero-point vibrational energy (Hartree): 0.161446
Internal energy at 0 K (Hartree): -382.080402
Internal energy at 298.15 K (Hartree): -382.072218
Enthalpy at 298.15 K (Hartree): -382.071273
Free energy at 298.15 K (Hartree): -382.113181
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1871.574457914
Atomization energy at 298.15 K (kcal/mol): -1883.3258189571
Atomization enthalpy at 298.15 K (kcal/mol): -1893.994099466
Atomization free energy at 298.15 K (kcal/mol): -1742.5284870821