Molecule SMILES: OC1(C=O)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.37833, 1.10754, 1.07503
Dipole moment mu (Debye): 2.8228
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1106.6313
Zero-point vibrational energy (Hartree): 0.098971
Internal energy at 0 K (Hartree): -473.787375
Internal energy at 298.15 K (Hartree): -473.779626
Enthalpy at 298.15 K (Hartree): -473.778681
Free energy at 298.15 K (Hartree): -473.81983
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1427.3018509681
Atomization energy at 298.15 K (kcal/mol): -1434.882159688
Atomization enthalpy at 298.15 K (kcal/mol): -1442.585460172
Atomization free energy at 298.15 K (kcal/mol): -1331.0200075531