Molecule SMILES: N#CC12CC3C(CN1)C23
Rotational constants A, B, C (GHz): 3.35047, 1.5434, 1.31534
Dipole moment mu (Debye): 4.6229
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 983.1325
Zero-point vibrational energy (Hartree): 0.138972
Internal energy at 0 K (Hartree): -380.850047
Internal energy at 298.15 K (Hartree): -380.843114
Enthalpy at 298.15 K (Hartree): -380.84217
Free energy at 298.15 K (Hartree): -380.88121
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1727.3672421331
Atomization energy at 298.15 K (kcal/mol): -1738.1265114471
Atomization enthalpy at 298.15 K (kcal/mol): -1747.609427455
Atomization free energy at 298.15 K (kcal/mol): -1610.678178529