Molecule SMILES: COC1=NC(C)C2CN12
Rotational constants A, B, C (GHz): 2.92794, 1.38156, 1.05685
Dipole moment mu (Debye): 1.1704
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1184.6435
Zero-point vibrational energy (Hartree): 0.16014
Internal energy at 0 K (Hartree): -419.197666
Internal energy at 298.15 K (Hartree): -419.189159
Enthalpy at 298.15 K (Hartree): -419.188215
Free energy at 298.15 K (Hartree): -419.230731
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1808.4828205271
Atomization energy at 298.15 K (kcal/mol): -1820.0308686541
Atomization enthalpy at 298.15 K (kcal/mol): -1830.699776672
Atomization free energy at 298.15 K (kcal/mol): -1679.360293597