Molecule SMILES: OC1C2NC2CC2OC12
Rotational constants A, B, C (GHz): 2.35549, 2.03036, 1.35223
Dipole moment mu (Debye): 3.3915
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 968.9559
Zero-point vibrational energy (Hartree): 0.150136
Internal energy at 0 K (Hartree): -439.046307
Internal energy at 298.15 K (Hartree): -439.038978
Enthalpy at 298.15 K (Hartree): -439.038034
Free energy at 298.15 K (Hartree): -439.077907
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1725.7746242911
Atomization energy at 298.15 K (kcal/mol): -1737.1733252761
Atomization enthalpy at 298.15 K (kcal/mol): -1747.249237289
Atomization free energy at 298.15 K (kcal/mol): -1602.470360809