Molecule SMILES: OC1(CC2CN2C1)C=O
Rotational constants A, B, C (GHz): 3.79609, 1.19968, 1.18641
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1093.8154
Zero-point vibrational energy (Hartree): 0.147922
Internal energy at 0 K (Hartree): -439.075484
Internal energy at 298.15 K (Hartree): -439.067616
Enthalpy at 298.15 K (Hartree): -439.066672
Free energy at 298.15 K (Hartree): -439.107737
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1744.0834543841
Atomization energy at 298.15 K (kcal/mol): -1755.1439280181
Atomization enthalpy at 298.15 K (kcal/mol): -1765.219840031
Atomization free energy at 298.15 K (kcal/mol): -1621.188954279