Molecule SMILES: CN1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 3.35397, 1.89599, 1.54658
Dipole moment mu (Debye): 1.7107
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 849.2583
Zero-point vibrational energy (Hartree): 0.117394
Internal energy at 0 K (Hartree): -399.750745
Internal energy at 298.15 K (Hartree): -399.74303
Enthalpy at 298.15 K (Hartree): -399.742086
Free energy at 298.15 K (Hartree): -399.782868
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1444.497480095
Atomization energy at 298.15 K (kcal/mol): -1452.987676865
Atomization enthalpy at 298.15 K (kcal/mol): -1461.285228372
Atomization free energy at 298.15 K (kcal/mol): -1344.019483997