Molecule SMILES: COC(C#N)C#CC
Rotational constants A, B, C (GHz): 3.34071, 1.13627, 0.87973
Dipole moment mu (Debye): 3.4214
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1298.7958
Zero-point vibrational energy (Hartree): 0.115789
Internal energy at 0 K (Hartree): -362.628717
Internal energy at 298.15 K (Hartree): -362.619186
Enthalpy at 298.15 K (Hartree): -362.618242
Free energy at 298.15 K (Hartree): -362.664746
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1504.599664606
Atomization energy at 298.15 K (kcal/mol): -1511.950932541
Atomization enthalpy at 298.15 K (kcal/mol): -1520.248484048
Atomization free energy at 298.15 K (kcal/mol): -1406.828742334