Molecule SMILES: CC1N2CCC12C1CN1
Rotational constants A, B, C (GHz): 3.0856, 1.22574, 1.08024
Dipole moment mu (Debye): 2.1021
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1221.5851
Zero-point vibrational energy (Hartree): 0.183716
Internal energy at 0 K (Hartree): -383.195361
Internal energy at 298.15 K (Hartree): -383.186748
Enthalpy at 298.15 K (Hartree): -383.185804
Free energy at 298.15 K (Hartree): -383.228882
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1943.369645131
Atomization energy at 298.15 K (kcal/mol): -1956.6289103011
Atomization enthalpy at 298.15 K (kcal/mol): -1968.483810329
Atomization free energy at 298.15 K (kcal/mol): -1801.418324205