Molecule SMILES: CN=COc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.16163, 0.79361, 0.71761
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1495.82
Zero-point vibrational energy (Hartree): 0.101389
Internal energy at 0 K (Hartree): -466.156081
Internal energy at 298.15 K (Hartree): -466.147965
Enthalpy at 298.15 K (Hartree): -466.147021
Free energy at 298.15 K (Hartree): -466.191091
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1336.917964644
Atomization energy at 298.15 K (kcal/mol): -1344.266722543
Atomization enthalpy at 298.15 K (kcal/mol): -1351.970650536
Atomization free energy at 298.15 K (kcal/mol): -1241.519026392