Molecule SMILES: CC1OC1(CC#N)C#N
Rotational constants A, B, C (GHz): 2.15868, 1.36062, 0.96534
Dipole moment mu (Debye): 6.6653
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.3156
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1216.1224
Zero-point vibrational energy (Hartree): 0.110509
Internal energy at 0 K (Hartree): -416.809755
Internal energy at 298.15 K (Hartree): -416.800623
Enthalpy at 298.15 K (Hartree): -416.799679
Free energy at 298.15 K (Hartree): -416.844391
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1565.7504166561
Atomization energy at 298.15 K (kcal/mol): -1573.352060682
Atomization enthalpy at 298.15 K (kcal/mol): -1581.64898468
Atomization free energy at 298.15 K (kcal/mol): -1464.3556299091