Molecule SMILES: CC(N)C1(CCN1)C#N
Rotational constants A, B, C (GHz): 1.88707, 1.74997, 1.13036
Dipole moment mu (Debye): 5.0385
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1157.1196
Zero-point vibrational energy (Hartree): 0.171438
Internal energy at 0 K (Hartree): -399.312461
Internal energy at 298.15 K (Hartree): -399.302891
Enthalpy at 298.15 K (Hartree): -399.301947
Free energy at 298.15 K (Hartree): -399.346464
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1868.246777687
Atomization energy at 298.15 K (kcal/mol): -1880.016336491
Atomization enthalpy at 298.15 K (kcal/mol): -1891.278240514
Atomization free energy at 298.15 K (kcal/mol): -1732.9752900661