Molecule SMILES: OC(C#N)C#CC1CN1
Rotational constants A, B, C (GHz): 4.0732, 0.67421, 0.60977
Dipole moment mu (Debye): 3.7625
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1752.2323
Zero-point vibrational energy (Hartree): 0.111815
Internal energy at 0 K (Hartree): -416.742654
Internal energy at 298.15 K (Hartree): -416.733426
Enthalpy at 298.15 K (Hartree): -416.732482
Free energy at 298.15 K (Hartree): -416.778429
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1523.6439352471
Atomization energy at 298.15 K (kcal/mol): -1531.185338409
Atomization enthalpy at 298.15 K (kcal/mol): -1539.482262407
Atomization free energy at 298.15 K (kcal/mol): -1422.963881251