Molecule SMILES: CC1(C)CC1N1CC1
Rotational constants A, B, C (GHz): 3.86354, 1.30811, 1.24694
Dipole moment mu (Debye): 1.017
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1112.701
Zero-point vibrational energy (Hartree): 0.187468
Internal energy at 0 K (Hartree): -329.08782
Internal energy at 298.15 K (Hartree): -329.079027
Enthalpy at 298.15 K (Hartree): -329.078083
Free energy at 298.15 K (Hartree): -329.120803
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1928.3389220541
Atomization energy at 298.15 K (kcal/mol): -1941.4852356041
Atomization enthalpy at 298.15 K (kcal/mol): -1953.340763141
Atomization free energy at 298.15 K (kcal/mol): -1788.7997457241