Molecule SMILES: CC1(CC2NC2C1)C#N
Rotational constants A, B, C (GHz): 2.81805, 1.35248, 1.21762
Dipole moment mu (Debye): 3.0973
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1107.0007
Zero-point vibrational energy (Hartree): 0.160959
Internal energy at 0 K (Hartree): -382.075755
Internal energy at 298.15 K (Hartree): -382.067525
Enthalpy at 298.15 K (Hartree): -382.066581
Free energy at 298.15 K (Hartree): -382.108643
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1868.658423591
Atomization energy at 298.15 K (kcal/mol): -1880.3809192201
Atomization enthalpy at 298.15 K (kcal/mol): -1891.049827238
Atomization free energy at 298.15 K (kcal/mol): -1739.68085124