Molecule SMILES: CC12CC1N1CC1CO2
Rotational constants A, B, C (GHz): 3.12525, 1.57879, 1.29513
Dipole moment mu (Debye): 1.2092
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1044.4068
Zero-point vibrational energy (Hartree): 0.172169
Internal energy at 0 K (Hartree): -403.099792
Internal energy at 298.15 K (Hartree): -403.09212
Enthalpy at 298.15 K (Hartree): -403.091176
Free energy at 298.15 K (Hartree): -403.131298
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1895.670176005
Atomization energy at 298.15 K (kcal/mol): -1908.6313744001
Atomization enthalpy at 298.15 K (kcal/mol): -1919.893278423
Atomization free energy at 298.15 K (kcal/mol): -1759.1919885771