Molecule SMILES: CC12CC3C(O)C(C1)N23
Rotational constants A, B, C (GHz): 3.28327, 1.50109, 1.39543
Dipole moment mu (Debye): 1.6608
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1021.1319
Zero-point vibrational energy (Hartree): 0.171992
Internal energy at 0 K (Hartree): -403.099578
Internal energy at 298.15 K (Hartree): -403.091708
Enthalpy at 298.15 K (Hartree): -403.090764
Free energy at 298.15 K (Hartree): -403.131385
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1895.5358890791
Atomization energy at 298.15 K (kcal/mol): -1908.3728406921
Atomization enthalpy at 298.15 K (kcal/mol): -1919.634744715
Atomization free energy at 298.15 K (kcal/mol): -1759.2465818601