Molecule SMILES: CC1C2CC(NC12)C#N
Rotational constants A, B, C (GHz): 4.08369, 1.09265, 1.07315
Dipole moment mu (Debye): 3.1001
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1193.3154
Zero-point vibrational energy (Hartree): 0.161151
Internal energy at 0 K (Hartree): -382.070137
Internal energy at 298.15 K (Hartree): -382.061775
Enthalpy at 298.15 K (Hartree): -382.060831
Free energy at 298.15 K (Hartree): -382.103257
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1865.133078029
Atomization energy at 298.15 K (kcal/mol): -1876.7727424701
Atomization enthalpy at 298.15 K (kcal/mol): -1887.441650488
Atomization free energy at 298.15 K (kcal/mol): -1736.301087766