Molecule SMILES: CC12OC3C(NC13)C2O
Rotational constants A, B, C (GHz): 2.28887, 2.20772, 1.56114
Dipole moment mu (Debye): 1.6523
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 912.3762
Zero-point vibrational energy (Hartree): 0.148795
Internal energy at 0 K (Hartree): -439.029008
Internal energy at 298.15 K (Hartree): -439.021644
Enthalpy at 298.15 K (Hartree): -439.020699
Free energy at 298.15 K (Hartree): -439.060289
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1714.9193461
Atomization energy at 298.15 K (kcal/mol): -1726.29608427
Atomization enthalpy at 298.15 K (kcal/mol): -1736.371368774
Atomization free energy at 298.15 K (kcal/mol): -1591.4149072471