Molecule SMILES: OC1C2C3OC4C1N2C34
Rotational constants A, B, C (GHz): 3.01826, 2.13202, 1.86767
Dipole moment mu (Debye): 1.8508
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 791.1727
Zero-point vibrational energy (Hartree): 0.127306
Internal energy at 0 K (Hartree): -437.78449
Internal energy at 298.15 K (Hartree): -437.778794
Enthalpy at 298.15 K (Hartree): -437.77785
Free energy at 298.15 K (Hartree): -437.814266
Heat capacity at 298.15 K (cal/mol K): 24.622
Atomization energy at 0 K (kcal/mol): -1561.8247203521
Atomization energy at 298.15 K (kcal/mol): -1572.4710380461
Atomization enthalpy at 298.15 K (kcal/mol): -1581.360958049
Atomization free energy at 298.15 K (kcal/mol): -1450.746842226