Molecule SMILES: CC12CCCN1C2C#N
Rotational constants A, B, C (GHz): 2.33901, 1.62301, 1.32362
Dipole moment mu (Debye): 3.3978
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1060.6903
Zero-point vibrational energy (Hartree): 0.160638
Internal energy at 0 K (Hartree): -382.079051
Internal energy at 298.15 K (Hartree): -382.070702
Enthalpy at 298.15 K (Hartree): -382.069758
Free energy at 298.15 K (Hartree): -382.111734
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1870.726693255
Atomization energy at 298.15 K (kcal/mol): -1882.374515313
Atomization enthalpy at 298.15 K (kcal/mol): -1893.043423331
Atomization free energy at 298.15 K (kcal/mol): -1741.6204815591