Molecule SMILES: CC1(O)C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.8811, 1.6032, 1.12911
Dipole moment mu (Debye): 5.8112
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1107.1081
Zero-point vibrational energy (Hartree): 0.110745
Internal energy at 0 K (Hartree): -416.820055
Internal energy at 298.15 K (Hartree): -416.811002
Enthalpy at 298.15 K (Hartree): -416.810058
Free energy at 298.15 K (Hartree): -416.853741
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1572.2137593561
Atomization energy at 298.15 K (kcal/mol): -1579.864976593
Atomization enthalpy at 298.15 K (kcal/mol): -1588.161900591
Atomization free energy at 298.15 K (kcal/mol): -1470.2228390591