Molecule SMILES: O=C1NC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.08079, 1.25374, 1.18838
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1060.7973
Zero-point vibrational energy (Hartree): 0.124494
Internal energy at 0 K (Hartree): -437.85546
Internal energy at 298.15 K (Hartree): -437.848149
Enthalpy at 298.15 K (Hartree): -437.847205
Free energy at 298.15 K (Hartree): -437.887322
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1606.359034082
Atomization energy at 298.15 K (kcal/mol): -1615.991924741
Atomization enthalpy at 298.15 K (kcal/mol): -1624.881844744
Atomization free energy at 298.15 K (kcal/mol): -1496.59013973