Molecule SMILES: OC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.46848, 3.3462, 2.29064
Dipole moment mu (Debye): 3.5606
Isotropic polarizability alpha (Bohr^3): 52.37
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 613.3968
Zero-point vibrational energy (Hartree): 0.114207
Internal energy at 0 K (Hartree): -361.656187
Internal energy at 298.15 K (Hartree): -361.64979
Enthalpy at 298.15 K (Hartree): -361.648845
Free energy at 298.15 K (Hartree): -361.686542
Heat capacity at 298.15 K (cal/mol K): 24.217
Atomization energy at 0 K (kcal/mol): -1289.009535021
Atomization energy at 298.15 K (kcal/mol): -1297.4376084
Atomization enthalpy at 298.15 K (kcal/mol): -1305.142163902
Atomization free energy at 298.15 K (kcal/mol): -1196.549221416