Molecule SMILES: O=C1OCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.0826, 1.52212, 1.10742
Dipole moment mu (Debye): 6.0551
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1031.8493
Zero-point vibrational energy (Hartree): 0.101266
Internal energy at 0 K (Hartree): -473.832676
Internal energy at 298.15 K (Hartree): -473.825157
Enthalpy at 298.15 K (Hartree): -473.824212
Free energy at 298.15 K (Hartree): -473.86544
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1455.7286361771
Atomization energy at 298.15 K (kcal/mol): -1463.453271967
Atomization enthalpy at 298.15 K (kcal/mol): -1471.156572451
Atomization free energy at 298.15 K (kcal/mol): -1359.640693043