Molecule SMILES: CC12CC1N=C(O2)C#N
Rotational constants A, B, C (GHz): 4.07173, 1.20251, 1.03704
Dipole moment mu (Debye): 5.2409
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1132.8938
Zero-point vibrational energy (Hartree): 0.112689
Internal energy at 0 K (Hartree): -416.816463
Internal energy at 298.15 K (Hartree): -416.80881
Enthalpy at 298.15 K (Hartree): -416.807866
Free energy at 298.15 K (Hartree): -416.848565
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1569.959747028
Atomization energy at 298.15 K (kcal/mol): -1578.4894768651
Atomization enthalpy at 298.15 K (kcal/mol): -1586.786400863
Atomization free energy at 298.15 K (kcal/mol): -1466.974852475