Molecule SMILES: CN1C2C(=O)C1C21CO1
Rotational constants A, B, C (GHz): 2.24536, 1.92179, 1.20199
Dipole moment mu (Debye): 4.356
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1020.7544
Zero-point vibrational energy (Hartree): 0.122258
Internal energy at 0 K (Hartree): -437.778012
Internal energy at 298.15 K (Hartree): -437.770192
Enthalpy at 298.15 K (Hartree): -437.769248
Free energy at 298.15 K (Hartree): -437.810181
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1557.75971705
Atomization energy at 298.15 K (kcal/mol): -1567.073205628
Atomization enthalpy at 298.15 K (kcal/mol): -1575.963125631
Atomization free energy at 298.15 K (kcal/mol): -1448.183467961