Molecule SMILES: CC1CC(C#N)N1C
Rotational constants A, B, C (GHz): 3.38544, 1.46877, 1.18881
Dipole moment mu (Debye): 4.4996
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1059.1248
Zero-point vibrational energy (Hartree): 0.153257
Internal energy at 0 K (Hartree): -343.981746
Internal energy at 298.15 K (Hartree): -343.973254
Enthalpy at 298.15 K (Hartree): -343.97231
Free energy at 298.15 K (Hartree): -344.014661
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1713.514980958
Atomization energy at 298.15 K (kcal/mol): -1724.1838889761
Atomization enthalpy at 298.15 K (kcal/mol): -1734.260428498
Atomization free energy at 298.15 K (kcal/mol): -1593.6814697551