Molecule SMILES: CC12CC3C(C(O)C1)N23
Rotational constants A, B, C (GHz): 2.84608, 1.64961, 1.42388
Dipole moment mu (Debye): 2.0435
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1005.2069
Zero-point vibrational energy (Hartree): 0.172239
Internal energy at 0 K (Hartree): -403.121797
Internal energy at 298.15 K (Hartree): -403.113954
Enthalpy at 298.15 K (Hartree): -403.113009
Free energy at 298.15 K (Hartree): -403.153533
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1909.4785115501
Atomization energy at 298.15 K (kcal/mol): -1922.3324059061
Atomization enthalpy at 298.15 K (kcal/mol): -1933.59368242
Atomization free energy at 298.15 K (kcal/mol): -1773.1446511921