Molecule SMILES: COC(C)C1=NC=CN1
Rotational constants A, B, C (GHz): 2.86596, 1.21828, 1.04891
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1226.4158
Zero-point vibrational energy (Hartree): 0.159918
Internal energy at 0 K (Hartree): -419.242019
Internal energy at 298.15 K (Hartree): -419.232959
Enthalpy at 298.15 K (Hartree): -419.232014
Free energy at 298.15 K (Hartree): -419.276395
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1836.3147272041
Atomization energy at 298.15 K (kcal/mol): -1847.515762854
Atomization enthalpy at 298.15 K (kcal/mol): -1858.184043363
Atomization free energy at 298.15 K (kcal/mol): -1708.0148645731