Molecule SMILES: OC1C2C(=N)OC12C=O
Rotational constants A, B, C (GHz): 2.42655, 1.52604, 1.12766
Dipole moment mu (Debye): 1.999
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1059.035
Zero-point vibrational energy (Hartree): 0.099021
Internal energy at 0 K (Hartree): -473.786888
Internal energy at 298.15 K (Hartree): -473.778974
Enthalpy at 298.15 K (Hartree): -473.778029
Free energy at 298.15 K (Hartree): -473.819631
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1426.996254085
Atomization energy at 298.15 K (kcal/mol): -1434.4730238201
Atomization enthalpy at 298.15 K (kcal/mol): -1442.1763243041
Atomization free energy at 298.15 K (kcal/mol): -1330.895133262