Molecule SMILES: CC1(C#N)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.67375, 1.20293, 1.08394
Dipole moment mu (Debye): 2.4576
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1143.75
Zero-point vibrational energy (Hartree): 0.110884
Internal energy at 0 K (Hartree): -416.817796
Internal energy at 298.15 K (Hartree): -416.808549
Enthalpy at 298.15 K (Hartree): -416.807604
Free energy at 298.15 K (Hartree): -416.851797
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1570.796216525
Atomization energy at 298.15 K (kcal/mol): -1578.3256970161
Atomization enthalpy at 298.15 K (kcal/mol): -1586.621993505
Atomization free energy at 298.15 K (kcal/mol): -1469.002961563