Molecule SMILES: CN1CC2(C)C3C1CN23
Rotational constants A, B, C (GHz): 3.0262, 1.61136, 1.27293
Dipole moment mu (Debye): 1.2571
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1071.6108
Zero-point vibrational energy (Hartree): 0.18385
Internal energy at 0 K (Hartree): -383.222233
Internal energy at 298.15 K (Hartree): -383.214238
Enthalpy at 298.15 K (Hartree): -383.213294
Free energy at 298.15 K (Hartree): -383.254088
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1960.2320669791
Atomization energy at 298.15 K (kcal/mol): -1973.8791327111
Atomization enthalpy at 298.15 K (kcal/mol): -1985.734032739
Atomization free energy at 298.15 K (kcal/mol): -1817.2353160591