Molecule SMILES: O=C1C2CC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.70978, 1.57508, 1.28889
Dipole moment mu (Debye): 4.4242
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 988.0364
Zero-point vibrational energy (Hartree): 0.114627
Internal energy at 0 K (Hartree): -416.80259
Internal energy at 298.15 K (Hartree): -416.795311
Enthalpy at 298.15 K (Hartree): -416.794367
Free energy at 298.15 K (Hartree): -416.83441
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1561.2543146711
Atomization energy at 298.15 K (kcal/mol): -1570.0187328741
Atomization enthalpy at 298.15 K (kcal/mol): -1578.315656872
Atomization free energy at 298.15 K (kcal/mol): -1458.09246258