Molecule SMILES: CC1C2NC2C1(C)C#N
Rotational constants A, B, C (GHz): 2.41324, 1.43174, 1.29906
Dipole moment mu (Debye): 3.7213
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1095.1634
Zero-point vibrational energy (Hartree): 0.159097
Internal energy at 0 K (Hartree): -382.046514
Internal energy at 298.15 K (Hartree): -382.037696
Enthalpy at 298.15 K (Hartree): -382.036752
Free energy at 298.15 K (Hartree): -382.079511
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1850.309432922
Atomization energy at 298.15 K (kcal/mol): -1861.662953259
Atomization enthalpy at 298.15 K (kcal/mol): -1872.331861277
Atomization free energy at 298.15 K (kcal/mol): -1721.4002590521