Molecule SMILES: OC(C#N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.88881, 1.30943, 1.0574
Dipole moment mu (Debye): 1.5018
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.3212
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1087.0306
Zero-point vibrational energy (Hartree): 0.087449
Internal energy at 0 K (Hartree): -452.723731
Internal energy at 298.15 K (Hartree): -452.715143
Enthalpy at 298.15 K (Hartree): -452.714199
Free energy at 298.15 K (Hartree): -452.757646
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1375.436349591
Atomization energy at 298.15 K (kcal/mol): -1381.601625516
Atomization enthalpy at 298.15 K (kcal/mol): -1388.712557504
Atomization free energy at 298.15 K (kcal/mol): -1286.7040669551