Molecule SMILES: OCC#CC1NC1C#N
Rotational constants A, B, C (GHz): 2.97459, 0.79504, 0.6777
Dipole moment mu (Debye): 4.0236
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1609.5264
Zero-point vibrational energy (Hartree): 0.111755
Internal energy at 0 K (Hartree): -416.745537
Internal energy at 298.15 K (Hartree): -416.736274
Enthalpy at 298.15 K (Hartree): -416.73533
Free energy at 298.15 K (Hartree): -416.781781
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1525.4530436941
Atomization energy at 298.15 K (kcal/mol): -1532.972484041
Atomization enthalpy at 298.15 K (kcal/mol): -1541.269408039
Atomization free energy at 298.15 K (kcal/mol): -1425.0672914191