Molecule SMILES: COC(C)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.68457, 1.07662, 0.86077
Dipole moment mu (Debye): 4.0809
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1344.5959
Zero-point vibrational energy (Hartree): 0.16
Internal energy at 0 K (Hartree): -419.237782
Internal energy at 298.15 K (Hartree): -419.228707
Enthalpy at 298.15 K (Hartree): -419.227763
Free energy at 298.15 K (Hartree): -419.272421
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1833.6559715711
Atomization energy at 298.15 K (kcal/mol): -1844.8475945861
Atomization enthalpy at 298.15 K (kcal/mol): -1855.516502604
Atomization free energy at 298.15 K (kcal/mol): -1705.5211438071