Molecule SMILES: CNc1cocc1C=O
Rotational constants A, B, C (GHz): 2.58873, 1.29783, 0.87041
Dipole moment mu (Debye): 3.8074
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1271.3822
Zero-point vibrational energy (Hartree): 0.124386
Internal energy at 0 K (Hartree): -437.911532
Internal energy at 298.15 K (Hartree): -437.903049
Enthalpy at 298.15 K (Hartree): -437.902105
Free energy at 298.15 K (Hartree): -437.944937
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1641.5447187301
Atomization energy at 298.15 K (kcal/mol): -1650.442168841
Atomization enthalpy at 298.15 K (kcal/mol): -1659.332088844
Atomization free energy at 298.15 K (kcal/mol): -1532.744070765