Molecule SMILES: CC1CCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.75405, 1.14757, 1.00776
Dipole moment mu (Debye): 3.5043
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1218.7239
Zero-point vibrational energy (Hartree): 0.161241
Internal energy at 0 K (Hartree): -382.084566
Internal energy at 298.15 K (Hartree): -382.076328
Enthalpy at 298.15 K (Hartree): -382.075383
Free energy at 298.15 K (Hartree): -382.117174
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1874.18740539
Atomization energy at 298.15 K (kcal/mol): -1885.9048809471
Atomization enthalpy at 298.15 K (kcal/mol): -1896.573161456
Atomization free energy at 298.15 K (kcal/mol): -1745.034130519