Molecule SMILES: OC1C2C3CC1(C=O)N23
Rotational constants A, B, C (GHz): 2.64709, 1.71311, 1.34586
Dipole moment mu (Debye): 1.3683
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 963.9147
Zero-point vibrational energy (Hartree): 0.124028
Internal energy at 0 K (Hartree): -437.827936
Internal energy at 298.15 K (Hartree): -437.820278
Enthalpy at 298.15 K (Hartree): -437.819334
Free energy at 298.15 K (Hartree): -437.860378
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1589.0874763661
Atomization energy at 298.15 K (kcal/mol): -1598.5026214021
Atomization enthalpy at 298.15 K (kcal/mol): -1607.392541405
Atomization free energy at 298.15 K (kcal/mol): -1479.6825372341