Molecule SMILES: O=CC12OC3CC1NC23
Rotational constants A, B, C (GHz): 3.19849, 1.67266, 1.41698
Dipole moment mu (Debye): 3.4861
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 926.4714
Zero-point vibrational energy (Hartree): 0.125417
Internal energy at 0 K (Hartree): -437.830327
Internal energy at 298.15 K (Hartree): -437.823575
Enthalpy at 298.15 K (Hartree): -437.822631
Free energy at 298.15 K (Hartree): -437.861723
Heat capacity at 298.15 K (cal/mol K): 26.59
Atomization energy at 0 K (kcal/mol): -1590.5878503851
Atomization energy at 298.15 K (kcal/mol): -1600.571518575
Atomization enthalpy at 298.15 K (kcal/mol): -1609.461438578
Atomization free energy at 298.15 K (kcal/mol): -1480.526536839