Molecule SMILES: CC12CC3NC(=O)C1C23
Rotational constants A, B, C (GHz): 3.04204, 1.58305, 1.28503
Dipole moment mu (Debye): 4.059
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1021.4493
Zero-point vibrational energy (Hartree): 0.149834
Internal energy at 0 K (Hartree): -401.967655
Internal energy at 298.15 K (Hartree): -401.960401
Enthalpy at 298.15 K (Hartree): -401.959457
Free energy at 298.15 K (Hartree): -401.999015
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1813.095639186
Atomization energy at 298.15 K (kcal/mol): -1824.5420308551
Atomization enthalpy at 298.15 K (kcal/mol): -1834.617942868
Atomization free energy at 298.15 K (kcal/mol): -1689.896797216