Molecule SMILES: CN=c1occc(=O)o1
Rotational constants A, B, C (GHz): 3.84436, 1.23743, 0.94155
Dipole moment mu (Debye): 4.9103
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1175.0918
Zero-point vibrational energy (Hartree): 0.100106
Internal energy at 0 K (Hartree): -473.866504
Internal energy at 298.15 K (Hartree): -473.858344
Enthalpy at 298.15 K (Hartree): -473.857399
Free energy at 298.15 K (Hartree): -473.900748
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1476.9560106291
Atomization energy at 298.15 K (kcal/mol): -1484.27841315
Atomization enthalpy at 298.15 K (kcal/mol): -1491.981713634
Atomization free energy at 298.15 K (kcal/mol): -1381.796780815