Molecule SMILES: COCC#CC1CC1
Rotational constants A, B, C (GHz): 8.43004, 0.67283, 0.65297
Dipole moment mu (Debye): 0.9099
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1752.36
Zero-point vibrational energy (Hartree): 0.152118
Internal energy at 0 K (Hartree): -347.74697
Internal energy at 298.15 K (Hartree): -347.737767
Enthalpy at 298.15 K (Hartree): -347.736823
Free energy at 298.15 K (Hartree): -347.782598
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1727.066037813
Atomization energy at 298.15 K (kcal/mol): -1737.289414441
Atomization enthalpy at 298.15 K (kcal/mol): -1747.365953963
Atomization free energy at 298.15 K (kcal/mol): -1609.295148693