Molecule SMILES: OC1C2C3NC3C1C2O
Rotational constants A, B, C (GHz): 2.83373, 1.69437, 1.35826
Dipole moment mu (Debye): 4.2772
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 970.5591
Zero-point vibrational energy (Hartree): 0.150228
Internal energy at 0 K (Hartree): -439.021112
Internal energy at 298.15 K (Hartree): -439.014132
Enthalpy at 298.15 K (Hartree): -439.013187
Free energy at 298.15 K (Hartree): -439.051996
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1709.9645350361
Atomization energy at 298.15 K (kcal/mol): -1721.582236662
Atomization enthalpy at 298.15 K (kcal/mol): -1731.657521166
Atomization free energy at 298.15 K (kcal/mol): -1586.21097511