Molecule SMILES: O=C1NC2COC1C2
Rotational constants A, B, C (GHz): 3.73879, 2.19403, 1.99981
Dipole moment mu (Debye): 4.3158
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 726.1766
Zero-point vibrational energy (Hartree): 0.122262
Internal energy at 0 K (Hartree): -399.830665
Internal energy at 298.15 K (Hartree): -399.824793
Enthalpy at 298.15 K (Hartree): -399.823849
Free energy at 298.15 K (Hartree): -399.860454
Heat capacity at 298.15 K (cal/mol K): 23.707
Atomization energy at 0 K (kcal/mol): -1494.647999375
Atomization energy at 298.15 K (kcal/mol): -1504.294695232
Atomization enthalpy at 298.15 K (kcal/mol): -1512.592246739
Atomization free energy at 298.15 K (kcal/mol): -1392.705397271