Molecule SMILES: OC1(CC(C1)C#N)C#N
Rotational constants A, B, C (GHz): 3.57456, 0.97795, 0.87604
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.313
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1281.1808
Zero-point vibrational energy (Hartree): 0.112165
Internal energy at 0 K (Hartree): -416.818346
Internal energy at 298.15 K (Hartree): -416.809875
Enthalpy at 298.15 K (Hartree): -416.808931
Free energy at 298.15 K (Hartree): -416.851789
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1571.1413464751
Atomization energy at 298.15 K (kcal/mol): -1579.1577739501
Atomization enthalpy at 298.15 K (kcal/mol): -1587.454697948
Atomization free energy at 298.15 K (kcal/mol): -1468.997941491