Molecule SMILES: CC12CN3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.5224, 1.93637, 1.43758
Dipole moment mu (Debye): 2.2383
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 977.8404
Zero-point vibrational energy (Hartree): 0.172657
Internal energy at 0 K (Hartree): -403.085986
Internal energy at 298.15 K (Hartree): -403.078451
Enthalpy at 298.15 K (Hartree): -403.077507
Free energy at 298.15 K (Hartree): -403.117298
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1887.006786751
Atomization energy at 298.15 K (kcal/mol): -1900.053953879
Atomization enthalpy at 298.15 K (kcal/mol): -1911.315857902
Atomization free energy at 298.15 K (kcal/mol): -1750.406862577