Molecule SMILES: OC1C2NC1C2OC=O
Rotational constants A, B, C (GHz): 4.55003, 0.89704, 0.81963
Dipole moment mu (Debye): 4.0365
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1352.9136
Zero-point vibrational energy (Hartree): 0.124188
Internal energy at 0 K (Hartree): -474.962525
Internal energy at 298.15 K (Hartree): -474.954709
Enthalpy at 298.15 K (Hartree): -474.953765
Free energy at 298.15 K (Hartree): -474.996056
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1536.8674324041
Atomization energy at 298.15 K (kcal/mol): -1546.182803509
Atomization enthalpy at 298.15 K (kcal/mol): -1555.072723512
Atomization free energy at 298.15 K (kcal/mol): -1427.889826901