Molecule SMILES: CC12CC1NC2(C)C#N
Rotational constants A, B, C (GHz): 2.35452, 1.55452, 1.35073
Dipole moment mu (Debye): 3.0324
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1065.7252
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -382.04522
Internal energy at 298.15 K (Hartree): -382.036249
Enthalpy at 298.15 K (Hartree): -382.035305
Free energy at 298.15 K (Hartree): -382.078282
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1849.497436276
Atomization energy at 298.15 K (kcal/mol): -1860.7549477361
Atomization enthalpy at 298.15 K (kcal/mol): -1871.423855754
Atomization free energy at 298.15 K (kcal/mol): -1720.629050491