Molecule SMILES: CC12CC1(OC2=N)C#N
Rotational constants A, B, C (GHz): 2.76883, 1.40478, 1.17224
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1069.7868
Zero-point vibrational energy (Hartree): 0.111678
Internal energy at 0 K (Hartree): -416.794079
Internal energy at 298.15 K (Hartree): -416.785893
Enthalpy at 298.15 K (Hartree): -416.784949
Free energy at 298.15 K (Hartree): -416.826911
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1555.9135855721
Atomization energy at 298.15 K (kcal/mol): -1564.108853112
Atomization enthalpy at 298.15 K (kcal/mol): -1572.40577711
Atomization free energy at 298.15 K (kcal/mol): -1453.386772589