Molecule SMILES: CC1C(C)N(C)C1C#N
Rotational constants A, B, C (GHz): 2.2095, 1.43257, 0.99214
Dipole moment mu (Debye): 4.3692
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1264.1777
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -383.271706
Internal energy at 298.15 K (Hartree): -383.261739
Enthalpy at 298.15 K (Hartree): -383.260795
Free energy at 298.15 K (Hartree): -383.306316
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1991.276819736
Atomization energy at 298.15 K (kcal/mol): -2003.68643772
Atomization enthalpy at 298.15 K (kcal/mol): -2015.541337748
Atomization free energy at 298.15 K (kcal/mol): -1850.008856111