Molecule SMILES: COCC(C)C#CC
Rotational constants A, B, C (GHz): 4.45901, 0.82292, 0.72337
Dipole moment mu (Debye): 1.1243
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1613.3423
Zero-point vibrational energy (Hartree): 0.173882
Internal energy at 0 K (Hartree): -348.976815
Internal energy at 298.15 K (Hartree): -348.966191
Enthalpy at 298.15 K (Hartree): -348.965246
Free energy at 298.15 K (Hartree): -349.014316
Heat capacity at 298.15 K (cal/mol K): 35.579
Atomization energy at 0 K (kcal/mol): -1870.953224004
Atomization energy at 298.15 K (kcal/mol): -1882.062015831
Atomization enthalpy at 298.15 K (kcal/mol): -1893.323919854
Atomization free energy at 298.15 K (kcal/mol): -1740.986697469