Molecule SMILES: OC1C2NC1C2O
Rotational constants A, B, C (GHz): 5.10426, 2.40526, 2.01687
Dipole moment mu (Debye): 3.1725
Isotropic polarizability alpha (Bohr^3): 53.66
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 652.7021
Zero-point vibrational energy (Hartree): 0.114538
Internal energy at 0 K (Hartree): -361.630982
Internal energy at 298.15 K (Hartree): -361.625006
Enthalpy at 298.15 K (Hartree): -361.624062
Free energy at 298.15 K (Hartree): -361.660456
Heat capacity at 298.15 K (cal/mol K): 23.537
Atomization energy at 0 K (kcal/mol): -1273.193170676
Atomization energy at 298.15 K (kcal/mol): -1281.885425344
Atomization enthalpy at 298.15 K (kcal/mol): -1289.590608355
Atomization free energy at 298.15 K (kcal/mol): -1180.180021642