Molecule SMILES: C1C2N1CC21COCO1
Rotational constants A, B, C (GHz): 4.03012, 1.28136, 1.19361
Dipole moment mu (Debye): 1.717
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1070.6077
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -439.027906
Internal energy at 298.15 K (Hartree): -439.020522
Enthalpy at 298.15 K (Hartree): -439.019578
Free energy at 298.15 K (Hartree): -439.060391
Heat capacity at 298.15 K (cal/mol K): 28.39
Atomization energy at 0 K (kcal/mol): -1714.227831182
Atomization energy at 298.15 K (kcal/mol): -1725.5920191721
Atomization enthalpy at 298.15 K (kcal/mol): -1735.667931185
Atomization free energy at 298.15 K (kcal/mol): -1591.478913165