Molecule SMILES: O=CC12NC1C1OCC21
Rotational constants A, B, C (GHz): 3.64159, 1.34621, 1.18033
Dipole moment mu (Debye): 1.8701
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1038.2245
Zero-point vibrational energy (Hartree): 0.124461
Internal energy at 0 K (Hartree): -437.810259
Internal energy at 298.15 K (Hartree): -437.803123
Enthalpy at 298.15 K (Hartree): -437.802179
Free energy at 298.15 K (Hartree): -437.841967
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1577.994999773
Atomization energy at 298.15 K (kcal/mol): -1587.737704507
Atomization enthalpy at 298.15 K (kcal/mol): -1596.62762451
Atomization free energy at 298.15 K (kcal/mol): -1468.129469035