Molecule SMILES: OC1C2N=C3OCC3C12
Rotational constants A, B, C (GHz): 3.01437, 1.71451, 1.63729
Dipole moment mu (Debye): 2.7043
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 882.9727
Zero-point vibrational energy (Hartree): 0.12594
Internal energy at 0 K (Hartree): -437.831235
Internal energy at 298.15 K (Hartree): -437.824342
Enthalpy at 298.15 K (Hartree): -437.823398
Free energy at 298.15 K (Hartree): -437.862323
Heat capacity at 298.15 K (cal/mol K): 27.48
Atomization energy at 0 K (kcal/mol): -1591.157628557
Atomization energy at 298.15 K (kcal/mol): -1601.052817978
Atomization enthalpy at 298.15 K (kcal/mol): -1609.942737981
Atomization free energy at 298.15 K (kcal/mol): -1480.903042239