Molecule SMILES: C1CC1NC2(CC2)C#N
Rotational constants A, B, C (GHz): 2.7151, 1.13786, 0.94608
Dipole moment mu (Debye): 4.6281
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1304.8967
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -382.037422
Internal energy at 298.15 K (Hartree): -382.028364
Enthalpy at 298.15 K (Hartree): -382.02742
Free energy at 298.15 K (Hartree): -382.07213
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1844.604121094
Atomization energy at 298.15 K (kcal/mol): -1855.8070392711
Atomization enthalpy at 298.15 K (kcal/mol): -1866.475947289
Atomization free energy at 298.15 K (kcal/mol): -1716.768615123