Molecule SMILES: OC1C2NC2C2COC12
Rotational constants A, B, C (GHz): 2.39381, 2.10301, 1.47252
Dipole moment mu (Debye): 3.7364
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 926.6997
Zero-point vibrational energy (Hartree): 0.150527
Internal energy at 0 K (Hartree): -439.041012
Internal energy at 298.15 K (Hartree): -439.033991
Enthalpy at 298.15 K (Hartree): -439.033047
Free energy at 298.15 K (Hartree): -439.072268
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1722.4519641361
Atomization energy at 298.15 K (kcal/mol): -1734.043937893
Atomization enthalpy at 298.15 K (kcal/mol): -1744.119849906
Atomization free energy at 298.15 K (kcal/mol): -1598.9318375581