Molecule SMILES: CC12CN1CCC2C#N
Rotational constants A, B, C (GHz): 2.43858, 1.56034, 1.1753
Dipole moment mu (Debye): 2.974
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1102.6823
Zero-point vibrational energy (Hartree): 0.160768
Internal energy at 0 K (Hartree): -382.078626
Internal energy at 298.15 K (Hartree): -382.070353
Enthalpy at 298.15 K (Hartree): -382.069409
Free energy at 298.15 K (Hartree): -382.111315
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1870.46000193
Atomization energy at 298.15 K (kcal/mol): -1882.1555146721
Atomization enthalpy at 298.15 K (kcal/mol): -1892.82442269
Atomization free energy at 298.15 K (kcal/mol): -1741.357555288