Molecule SMILES: O=C1CC2NC1C1OC21
Rotational constants A, B, C (GHz): 3.34427, 1.65374, 1.48317
Dipole moment mu (Debye): 1.9411
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 898.7882
Zero-point vibrational energy (Hartree): 0.126927
Internal energy at 0 K (Hartree): -437.87164
Internal energy at 298.15 K (Hartree): -437.865346
Enthalpy at 298.15 K (Hartree): -437.864402
Free energy at 298.15 K (Hartree): -437.902259
Heat capacity at 298.15 K (cal/mol K): 25.985
Atomization energy at 0 K (kcal/mol): -1616.5121297021
Atomization energy at 298.15 K (kcal/mol): -1626.7831970141
Atomization enthalpy at 298.15 K (kcal/mol): -1635.673117017
Atomization free energy at 298.15 K (kcal/mol): -1505.963241663