Molecule SMILES: CC12C3C1C1=NC3C2O1
Rotational constants A, B, C (GHz): 2.64808, 1.96038, 1.64288
Dipole moment mu (Debye): 3.3684
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 881.5749
Zero-point vibrational energy (Hartree): 0.123125
Internal energy at 0 K (Hartree): -400.649498
Internal energy at 298.15 K (Hartree): -400.642054
Enthalpy at 298.15 K (Hartree): -400.64111
Free energy at 298.15 K (Hartree): -400.680898
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1613.791878187
Atomization energy at 298.15 K (kcal/mol): -1623.341937658
Atomization enthalpy at 298.15 K (kcal/mol): -1632.231857661
Atomization free energy at 298.15 K (kcal/mol): -1503.9890983491