Molecule SMILES: CC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 3.15197, 1.87453, 1.51354
Dipole moment mu (Debye): 4.0575
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 885.0555
Zero-point vibrational energy (Hartree): 0.131108
Internal energy at 0 K (Hartree): -342.756493
Internal energy at 298.15 K (Hartree): -342.748945
Enthalpy at 298.15 K (Hartree): -342.748
Free energy at 298.15 K (Hartree): -342.788145
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1572.509316095
Atomization energy at 298.15 K (kcal/mol): -1581.993487121
Atomization enthalpy at 298.15 K (kcal/mol): -1590.883407124
Atomization free energy at 298.15 K (kcal/mol): -1465.254222797