Molecule SMILES: CCC12CC3C(O)C1N23
Rotational constants A, B, C (GHz): 3.87862, 1.13428, 1.11482
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1199.8091
Zero-point vibrational energy (Hartree): 0.171236
Internal energy at 0 K (Hartree): -403.096375
Internal energy at 298.15 K (Hartree): -403.087907
Enthalpy at 298.15 K (Hartree): -403.086963
Free energy at 298.15 K (Hartree): -403.129439
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1893.5259777521
Atomization energy at 298.15 K (kcal/mol): -1905.9876789831
Atomization enthalpy at 298.15 K (kcal/mol): -1917.249583006
Atomization free energy at 298.15 K (kcal/mol): -1758.0254493461