Molecule SMILES: COC(C)C1=COC=N1
Rotational constants A, B, C (GHz): 3.80435, 1.04368, 0.86962
Dipole moment mu (Debye): 0.9639
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1333.4338
Zero-point vibrational energy (Hartree): 0.147196
Internal energy at 0 K (Hartree): -439.106562
Internal energy at 298.15 K (Hartree): -439.097639
Enthalpy at 298.15 K (Hartree): -439.096695
Free energy at 298.15 K (Hartree): -439.14105
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1763.5851790861
Atomization energy at 298.15 K (kcal/mol): -1773.983630725
Atomization enthalpy at 298.15 K (kcal/mol): -1784.059542738
Atomization free energy at 298.15 K (kcal/mol): -1642.093161596