Molecule SMILES: OC(C#N)C1CC1C#N
Rotational constants A, B, C (GHz): 2.24872, 1.25538, 0.97598
Dipole moment mu (Debye): 5.7844
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.3059
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1209.0362
Zero-point vibrational energy (Hartree): 0.111941
Internal energy at 0 K (Hartree): -416.809549
Internal energy at 298.15 K (Hartree): -416.800657
Enthalpy at 298.15 K (Hartree): -416.799712
Free energy at 298.15 K (Hartree): -416.844014
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1565.621149802
Atomization energy at 298.15 K (kcal/mol): -1573.373395988
Atomization enthalpy at 298.15 K (kcal/mol): -1581.669692477
Atomization free energy at 298.15 K (kcal/mol): -1464.1190590161