Molecule SMILES: CC12CC1OC(=N2)C#N
Rotational constants A, B, C (GHz): 4.20071, 1.17664, 1.02476
Dipole moment mu (Debye): 5.021
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1144.0874
Zero-point vibrational energy (Hartree): 0.11265
Internal energy at 0 K (Hartree): -416.814728
Internal energy at 298.15 K (Hartree): -416.807059
Enthalpy at 298.15 K (Hartree): -416.806115
Free energy at 298.15 K (Hartree): -416.846849
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1568.8710189131
Atomization energy at 298.15 K (kcal/mol): -1577.390708606
Atomization enthalpy at 298.15 K (kcal/mol): -1585.687632604
Atomization free energy at 298.15 K (kcal/mol): -1465.8980470311