Molecule SMILES: CC12CC(CC1)(N2)C#N
Rotational constants A, B, C (GHz): 3.65914, 1.24153, 1.09708
Dipole moment mu (Debye): 4.8649
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1149.288
Zero-point vibrational energy (Hartree): 0.16121
Internal energy at 0 K (Hartree): -382.074617
Internal energy at 298.15 K (Hartree): -382.066663
Enthalpy at 298.15 K (Hartree): -382.065718
Free energy at 298.15 K (Hartree): -382.106692
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1867.9443183491
Atomization energy at 298.15 K (kcal/mol): -1879.8400064621
Atomization enthalpy at 298.15 K (kcal/mol): -1890.508286971
Atomization free energy at 298.15 K (kcal/mol): -1738.4565811811