Molecule SMILES: COC12C3NC1C(O)C23
Rotational constants A, B, C (GHz): 2.69097, 1.5038, 1.22756
Dipole moment mu (Debye): 1.4653
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1071.3532
Zero-point vibrational energy (Hartree): 0.147544
Internal energy at 0 K (Hartree): -438.98943
Internal energy at 298.15 K (Hartree): -438.981272
Enthalpy at 298.15 K (Hartree): -438.980327
Free energy at 298.15 K (Hartree): -439.022193
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1690.0837948981
Atomization energy at 298.15 K (kcal/mol): -1700.9622909221
Atomization enthalpy at 298.15 K (kcal/mol): -1711.037575426
Atomization free energy at 298.15 K (kcal/mol): -1567.5093243831