Molecule SMILES: COC(C)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.63158, 1.08179, 0.8723
Dipole moment mu (Debye): 3.6361
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1339.6047
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -419.221374
Internal energy at 298.15 K (Hartree): -419.212297
Enthalpy at 298.15 K (Hartree): -419.211353
Free energy at 298.15 K (Hartree): -419.256138
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1823.3598038991
Atomization energy at 298.15 K (kcal/mol): -1834.550171896
Atomization enthalpy at 298.15 K (kcal/mol): -1845.219079914
Atomization free energy at 298.15 K (kcal/mol): -1695.3034147601