Molecule SMILES: CC12CC(CC#N)C1N2
Rotational constants A, B, C (GHz): 4.54298, 0.89231, 0.81578
Dipole moment mu (Debye): 2.8556
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1416.9412
Zero-point vibrational energy (Hartree): 0.159544
Internal energy at 0 K (Hartree): -382.052523
Internal energy at 298.15 K (Hartree): -382.043766
Enthalpy at 298.15 K (Hartree): -382.042822
Free energy at 298.15 K (Hartree): -382.086311
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1854.0801345031
Atomization energy at 298.15 K (kcal/mol): -1865.4719328891
Atomization enthalpy at 298.15 K (kcal/mol): -1876.140840907
Atomization free energy at 298.15 K (kcal/mol): -1725.6673202521