Molecule SMILES: CC1NC11CCN2CC12
Rotational constants A, B, C (GHz): 3.34159, 1.23413, 1.15031
Dipole moment mu (Debye): 1.7088
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1179.4853
Zero-point vibrational energy (Hartree): 0.184499
Internal energy at 0 K (Hartree): -383.231903
Internal energy at 298.15 K (Hartree): -383.223717
Enthalpy at 298.15 K (Hartree): -383.222773
Free energy at 298.15 K (Hartree): -383.264426
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1966.300079009
Atomization energy at 298.15 K (kcal/mol): -1979.8272905221
Atomization enthalpy at 298.15 K (kcal/mol): -1991.68219055
Atomization free energy at 298.15 K (kcal/mol): -1823.7225041011