Molecule SMILES: CC1CC(NC1C)C#N
Rotational constants A, B, C (GHz): 2.73098, 1.19551, 0.99824
Dipole moment mu (Debye): 3.239
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1277.1265
Zero-point vibrational energy (Hartree): 0.183893
Internal energy at 0 K (Hartree): -383.296647
Internal energy at 298.15 K (Hartree): -383.28738
Enthalpy at 298.15 K (Hartree): -383.286436
Free energy at 298.15 K (Hartree): -383.33091
Heat capacity at 298.15 K (cal/mol K): 35.026
Atomization energy at 0 K (kcal/mol): -2006.927521705
Atomization energy at 298.15 K (kcal/mol): -2019.776395989
Atomization enthalpy at 298.15 K (kcal/mol): -2031.631296017
Atomization free energy at 298.15 K (kcal/mol): -1865.4418124571