Molecule SMILES: CC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 3.3983, 1.94971, 1.547
Dipole moment mu (Debye): 4.3023
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 840.4784
Zero-point vibrational energy (Hartree): 0.118691
Internal energy at 0 K (Hartree): -362.625468
Internal energy at 298.15 K (Hartree): -362.618246
Enthalpy at 298.15 K (Hartree): -362.617301
Free energy at 298.15 K (Hartree): -362.656923
Heat capacity at 298.15 K (cal/mol K): 26.75
Atomization energy at 0 K (kcal/mol): -1502.5608878651
Atomization energy at 298.15 K (kcal/mol): -1511.361074081
Atomization enthalpy at 298.15 K (kcal/mol): -1519.657998079
Atomization free energy at 298.15 K (kcal/mol): -1401.919739427