Molecule SMILES: CC1(C)CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.94053, 1.42604, 1.19083
Dipole moment mu (Debye): 3.252
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1097.6242
Zero-point vibrational energy (Hartree): 0.15864
Internal energy at 0 K (Hartree): -382.043935
Internal energy at 298.15 K (Hartree): -382.035255
Enthalpy at 298.15 K (Hartree): -382.034311
Free energy at 298.15 K (Hartree): -382.076714
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1848.691087211
Atomization energy at 298.15 K (kcal/mol): -1860.1312037901
Atomization enthalpy at 298.15 K (kcal/mol): -1870.800111808
Atomization free energy at 298.15 K (kcal/mol): -1719.6451163791