Molecule SMILES: C1COC2C3NC2C3O1
Rotational constants A, B, C (GHz): 3.03371, 1.80338, 1.35396
Dipole moment mu (Debye): 1.2923
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 954.2891
Zero-point vibrational energy (Hartree): 0.150848
Internal energy at 0 K (Hartree): -438.998505
Internal energy at 298.15 K (Hartree): -438.99189
Enthalpy at 298.15 K (Hartree): -438.990946
Free energy at 298.15 K (Hartree): -439.029382
Heat capacity at 298.15 K (cal/mol K): 27.228
Atomization energy at 0 K (kcal/mol): -1695.7784390731
Atomization energy at 298.15 K (kcal/mol): -1707.625181484
Atomization enthalpy at 298.15 K (kcal/mol): -1717.701093497
Atomization free energy at 298.15 K (kcal/mol): -1572.020486584