Molecule SMILES: CN=COc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.88931, 0.79758, 0.72071
Dipole moment mu (Debye): 4.879
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1512.7537
Zero-point vibrational energy (Hartree): 0.11362
Internal energy at 0 K (Hartree): -450.140214
Internal energy at 298.15 K (Hartree): -450.132011
Enthalpy at 298.15 K (Hartree): -450.131067
Free energy at 298.15 K (Hartree): -450.174277
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1475.565450685
Atomization energy at 298.15 K (kcal/mol): -1483.748795554
Atomization enthalpy at 298.15 K (kcal/mol): -1492.045719552
Atomization free energy at 298.15 K (kcal/mol): -1373.194887443