Molecule SMILES: OC(C#N)C1CC1C#C
Rotational constants A, B, C (GHz): 2.20705, 1.25982, 0.97316
Dipole moment mu (Debye): 3.6453
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1233.8227
Zero-point vibrational energy (Hartree): 0.122261
Internal energy at 0 K (Hartree): -400.704346
Internal energy at 298.15 K (Hartree): -400.695104
Enthalpy at 298.15 K (Hartree): -400.69416
Free energy at 298.15 K (Hartree): -400.73898
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1648.209491819
Atomization energy at 298.15 K (kcal/mol): -1656.631290108
Atomization enthalpy at 298.15 K (kcal/mol): -1665.521210111
Atomization free energy at 298.15 K (kcal/mol): -1540.436076087