Molecule SMILES: COCC#CC(C)C#N
Rotational constants A, B, C (GHz): 4.22253, 0.56138, 0.5167
Dipole moment mu (Debye): 3.9176
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 2123.6478
Zero-point vibrational energy (Hartree): 0.144799
Internal energy at 0 K (Hartree): -401.916982
Internal energy at 298.15 K (Hartree): -401.906318
Enthalpy at 298.15 K (Hartree): -401.905374
Free energy at 298.15 K (Hartree): -401.955436
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1781.2978756291
Atomization energy at 298.15 K (kcal/mol): -1790.604461608
Atomization enthalpy at 298.15 K (kcal/mol): -1800.680373621
Atomization free energy at 298.15 K (kcal/mol): -1662.550582505