Molecule SMILES: O=C1OC2C3NC1C23
Rotational constants A, B, C (GHz): 4.47884, 2.32636, 1.9375
Dipole moment mu (Debye): 5.1997
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 681.6807
Zero-point vibrational energy (Hartree): 0.098015
Internal energy at 0 K (Hartree): -398.570261
Internal energy at 298.15 K (Hartree): -398.564911
Enthalpy at 298.15 K (Hartree): -398.563967
Free energy at 298.15 K (Hartree): -398.599601
Heat capacity at 298.15 K (cal/mol K): 21.594
Atomization energy at 0 K (kcal/mol): -1331.5847656531
Atomization energy at 298.15 K (kcal/mol): -1339.78191572
Atomization enthalpy at 298.15 K (kcal/mol): -1346.893475217
Atomization free energy at 298.15 K (kcal/mol): -1242.73137378