Molecule SMILES: O=CNC12CC1OCC2
Rotational constants A, B, C (GHz): 3.84472, 1.11919, 1.05106
Dipole moment mu (Debye): 2.5971
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1175.6495
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -439.093035
Internal energy at 298.15 K (Hartree): -439.084853
Enthalpy at 298.15 K (Hartree): -439.083909
Free energy at 298.15 K (Hartree): -439.126672
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1755.096864843
Atomization energy at 298.15 K (kcal/mol): -1765.9603006511
Atomization enthalpy at 298.15 K (kcal/mol): -1776.036212664
Atomization free energy at 298.15 K (kcal/mol): -1633.070837194