Molecule SMILES: OC12CN3C1C2CC3=O
Rotational constants A, B, C (GHz): 3.99591, 1.4252, 1.25429
Dipole moment mu (Debye): 4.0253
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 982.2736
Zero-point vibrational energy (Hartree): 0.124941
Internal energy at 0 K (Hartree): -437.85658
Internal energy at 298.15 K (Hartree): -437.849504
Enthalpy at 298.15 K (Hartree): -437.84856
Free energy at 298.15 K (Hartree): -437.88791
Heat capacity at 298.15 K (cal/mol K): 28.292
Atomization energy at 0 K (kcal/mol): -1607.0618441621
Atomization energy at 298.15 K (kcal/mol): -1616.842199436
Atomization enthalpy at 298.15 K (kcal/mol): -1625.732119439
Atomization free energy at 298.15 K (kcal/mol): -1496.959115022