Molecule SMILES: OC1C2N3C1CC23C=O
Rotational constants A, B, C (GHz): 4.82582, 1.13017, 1.0369
Dipole moment mu (Debye): 1.6829
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1125.7977
Zero-point vibrational energy (Hartree): 0.124078
Internal energy at 0 K (Hartree): -437.826281
Internal energy at 298.15 K (Hartree): -437.818734
Enthalpy at 298.15 K (Hartree): -437.81779
Free energy at 298.15 K (Hartree): -437.858384
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1588.048948971
Atomization energy at 298.15 K (kcal/mol): -1597.5337475061
Atomization enthalpy at 298.15 K (kcal/mol): -1606.423667509
Atomization free energy at 298.15 K (kcal/mol): -1478.4312842881