Molecule SMILES: OC12CC(C1)NC2C#N
Rotational constants A, B, C (GHz): 2.69551, 1.62568, 1.26447
Dipole moment mu (Debye): 5.3752
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1008.5684
Zero-point vibrational energy (Hartree): 0.137644
Internal energy at 0 K (Hartree): -417.988926
Internal energy at 298.15 K (Hartree): -417.981306
Enthalpy at 298.15 K (Hartree): -417.980362
Free energy at 298.15 K (Hartree): -418.020832
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1677.839211781
Atomization energy at 298.15 K (kcal/mol): -1688.166754903
Atomization enthalpy at 298.15 K (kcal/mol): -1697.649670911
Atomization free energy at 298.15 K (kcal/mol): -1561.360363692