Molecule SMILES: COC(C)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.76716, 1.04756, 0.86854
Dipole moment mu (Debye): 2.4101
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1351.5749
Zero-point vibrational energy (Hartree): 0.159704
Internal energy at 0 K (Hartree): -419.238056
Internal energy at 298.15 K (Hartree): -419.228914
Enthalpy at 298.15 K (Hartree): -419.22797
Free energy at 298.15 K (Hartree): -419.272686
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -1833.827909037
Atomization energy at 298.15 K (kcal/mol): -1844.977488949
Atomization enthalpy at 298.15 K (kcal/mol): -1855.646396967
Atomization free energy at 298.15 K (kcal/mol): -1705.6874336921