Molecule SMILES: CC(N)(C#N)C1(N)CC1
Rotational constants A, B, C (GHz): 2.2208, 1.43552, 1.28604
Dipole moment mu (Debye): 3.0029
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1124.1078
Zero-point vibrational energy (Hartree): 0.170451
Internal energy at 0 K (Hartree): -399.317541
Internal energy at 298.15 K (Hartree): -399.30762
Enthalpy at 298.15 K (Hartree): -399.306676
Free energy at 298.15 K (Hartree): -399.351475
Heat capacity at 298.15 K (cal/mol K): 38.014
Atomization energy at 0 K (kcal/mol): -1871.434523407
Atomization energy at 298.15 K (kcal/mol): -1882.983826552
Atomization enthalpy at 298.15 K (kcal/mol): -1894.245730575
Atomization free energy at 298.15 K (kcal/mol): -1736.119737665