Molecule SMILES: CN=COc1cnoc1
Rotational constants A, B, C (GHz): 6.55377, 0.75153, 0.69008
Dipole moment mu (Debye): 2.7878
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1569.022
Zero-point vibrational energy (Hartree): 0.1117
Internal energy at 0 K (Hartree): -453.916446
Internal energy at 298.15 K (Hartree): -453.90824
Enthalpy at 298.15 K (Hartree): -453.907295
Free energy at 298.15 K (Hartree): -453.950417
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1496.0241266121
Atomization energy at 298.15 K (kcal/mol): -1504.206216463
Atomization enthalpy at 298.15 K (kcal/mol): -1512.502512952
Atomization free energy at 298.15 K (kcal/mol): -1393.956022708