Molecule SMILES: CCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.89792, 1.63326, 1.47836
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 929.1037
Zero-point vibrational energy (Hartree): 0.166896
Internal energy at 0 K (Hartree): -327.877933
Internal energy at 298.15 K (Hartree): -327.87073
Enthalpy at 298.15 K (Hartree): -327.869786
Free energy at 298.15 K (Hartree): -327.909314
Heat capacity at 298.15 K (cal/mol K): 28.201
Atomization energy at 0 K (kcal/mol): -1796.975560485
Atomization energy at 298.15 K (kcal/mol): -1809.342507857
Atomization enthalpy at 298.15 K (kcal/mol): -1820.012043384
Atomization free energy at 298.15 K (kcal/mol): -1669.8020765091