Molecule SMILES: OC1C2NC2C2CC1O2
Rotational constants A, B, C (GHz): 2.47366, 2.052, 1.51735
Dipole moment mu (Debye): 2.5008
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 912.33
Zero-point vibrational energy (Hartree): 0.151046
Internal energy at 0 K (Hartree): -439.038585
Internal energy at 298.15 K (Hartree): -439.03181
Enthalpy at 298.15 K (Hartree): -439.030865
Free energy at 298.15 K (Hartree): -439.069424
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1720.9289997931
Atomization energy at 298.15 K (kcal/mol): -1732.6753407641
Atomization enthalpy at 298.15 K (kcal/mol): -1742.750625268
Atomization free energy at 298.15 K (kcal/mol): -1597.1472019621