Molecule SMILES: O=C1NC23CC12COC3
Rotational constants A, B, C (GHz): 3.34015, 1.54689, 1.39087
Dipole moment mu (Debye): 2.9091
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 945.927
Zero-point vibrational energy (Hartree): 0.126585
Internal energy at 0 K (Hartree): -437.864336
Internal energy at 298.15 K (Hartree): -437.857507
Enthalpy at 298.15 K (Hartree): -437.856563
Free energy at 298.15 K (Hartree): -437.895399
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1611.928803966
Atomization energy at 298.15 K (kcal/mol): -1621.8641539631
Atomization enthalpy at 298.15 K (kcal/mol): -1630.754073966
Atomization free energy at 298.15 K (kcal/mol): -1501.658529923