Molecule SMILES: CC1C2C3CC2N13
Rotational constants A, B, C (GHz): 7.12127, 2.34871, 2.28256
Dipole moment mu (Debye): 1.6087
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 651.3883
Zero-point vibrational energy (Hartree): 0.137742
Internal energy at 0 K (Hartree): -288.542593
Internal energy at 298.15 K (Hartree): -288.536815
Enthalpy at 298.15 K (Hartree): -288.53587
Free energy at 298.15 K (Hartree): -288.571744
Heat capacity at 298.15 K (cal/mol K): 23.013
Atomization energy at 0 K (kcal/mol): -1490.737363287
Atomization energy at 298.15 K (kcal/mol): -1501.332225243
Atomization enthalpy at 298.15 K (kcal/mol): -1510.222772755
Atomization free energy at 298.15 K (kcal/mol): -1384.6626144181