Molecule SMILES: N1C2C3OC4C1C4OC23
Rotational constants A, B, C (GHz): 2.51207, 2.24595, 2.19613
Dipole moment mu (Debye): 1.1085
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 777.4384
Zero-point vibrational energy (Hartree): 0.128248
Internal energy at 0 K (Hartree): -437.813525
Internal energy at 298.15 K (Hartree): -437.80771
Enthalpy at 298.15 K (Hartree): -437.806766
Free energy at 298.15 K (Hartree): -437.843388
Heat capacity at 298.15 K (cal/mol K): 24.837
Atomization energy at 0 K (kcal/mol): -1580.0444441671
Atomization energy at 298.15 K (kcal/mol): -1590.61608829
Atomization enthalpy at 298.15 K (kcal/mol): -1599.506008293
Atomization free energy at 298.15 K (kcal/mol): -1469.021159324