Molecule SMILES: CC1C2(N)COC12C#N
Rotational constants A, B, C (GHz): 2.15239, 1.46781, 1.31603
Dipole moment mu (Debye): 5.804
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1086.2994
Zero-point vibrational energy (Hartree): 0.135373
Internal energy at 0 K (Hartree): -417.971828
Internal energy at 298.15 K (Hartree): -417.96306
Enthalpy at 298.15 K (Hartree): -417.962116
Free energy at 298.15 K (Hartree): -418.00495
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1667.1100628991
Atomization energy at 298.15 K (kcal/mol): -1676.717225689
Atomization enthalpy at 298.15 K (kcal/mol): -1686.200141697
Atomization free energy at 298.15 K (kcal/mol): -1551.394265754