Molecule SMILES: CC12CC3NC1(C)C3O2
Rotational constants A, B, C (GHz): 2.24943, 2.08038, 1.60706
Dipole moment mu (Debye): 0.9801
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 958.637
Zero-point vibrational energy (Hartree): 0.171498
Internal energy at 0 K (Hartree): -403.106047
Internal energy at 298.15 K (Hartree): -403.09824
Enthalpy at 298.15 K (Hartree): -403.097296
Free energy at 298.15 K (Hartree): -403.137645
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1899.5952448
Atomization energy at 298.15 K (kcal/mol): -1912.47172948
Atomization enthalpy at 298.15 K (kcal/mol): -1923.733633503
Atomization free energy at 298.15 K (kcal/mol): -1763.1747882001