Molecule SMILES: CCC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.65777, 1.1957, 0.96277
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1283.7596
Zero-point vibrational energy (Hartree): 0.159783
Internal energy at 0 K (Hartree): -382.047727
Internal energy at 298.15 K (Hartree): -382.038976
Enthalpy at 298.15 K (Hartree): -382.038032
Free energy at 298.15 K (Hartree): -382.081358
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1851.070601339
Atomization energy at 298.15 K (kcal/mol): -1862.4661647791
Atomization enthalpy at 298.15 K (kcal/mol): -1873.135072797
Atomization free energy at 298.15 K (kcal/mol): -1722.5592681751