Molecule SMILES: OC12CN3C1C3(C2)C=O
Rotational constants A, B, C (GHz): 3.89242, 1.25362, 1.09817
Dipole moment mu (Debye): 2.6785
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1083.8449
Zero-point vibrational energy (Hartree): 0.123549
Internal energy at 0 K (Hartree): -437.824215
Internal energy at 298.15 K (Hartree): -437.816666
Enthalpy at 298.15 K (Hartree): -437.815722
Free energy at 298.15 K (Hartree): -437.856147
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1586.752515377
Atomization energy at 298.15 K (kcal/mol): -1596.2360588941
Atomization enthalpy at 298.15 K (kcal/mol): -1605.125978897
Atomization free energy at 298.15 K (kcal/mol): -1477.027546655