Molecule SMILES: O=C1NC=CCC2OC12
Rotational constants A, B, C (GHz): 2.32542, 1.9762, 1.16165
Dipole moment mu (Debye): 4.3986
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1013.7389
Zero-point vibrational energy (Hartree): 0.126232
Internal energy at 0 K (Hartree): -437.896874
Internal energy at 298.15 K (Hartree): -437.889544
Enthalpy at 298.15 K (Hartree): -437.8886
Free energy at 298.15 K (Hartree): -437.928872
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1632.3466918081
Atomization energy at 298.15 K (kcal/mol): -1641.967659796
Atomization enthalpy at 298.15 K (kcal/mol): -1650.857579799
Atomization free energy at 298.15 K (kcal/mol): -1522.66313868