Molecule SMILES: COCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.27125, 0.83159, 0.70016
Dipole moment mu (Debye): 4.5411
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1605.1404
Zero-point vibrational energy (Hartree): 0.144533
Internal energy at 0 K (Hartree): -401.914452
Internal energy at 298.15 K (Hartree): -401.904046
Enthalpy at 298.15 K (Hartree): -401.903102
Free energy at 298.15 K (Hartree): -401.950898
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1779.710277859
Atomization energy at 298.15 K (kcal/mol): -1789.1787611601
Atomization enthalpy at 298.15 K (kcal/mol): -1799.254673173
Atomization free energy at 298.15 K (kcal/mol): -1659.702946663