Molecule SMILES: CC1(CO1)C1=COC=N1
Rotational constants A, B, C (GHz): 3.71982, 1.24782, 1.04731
Dipole moment mu (Debye): 0.8643
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1130.3022
Zero-point vibrational energy (Hartree): 0.124395
Internal energy at 0 K (Hartree): -437.896818
Internal energy at 298.15 K (Hartree): -437.889019
Enthalpy at 298.15 K (Hartree): -437.888075
Free energy at 298.15 K (Hartree): -437.929627
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1632.3115513041
Atomization energy at 298.15 K (kcal/mol): -1641.6382175711
Atomization enthalpy at 298.15 K (kcal/mol): -1650.528137574
Atomization free energy at 298.15 K (kcal/mol): -1523.136907975