Molecule SMILES: COCC1CC1C#C
Rotational constants A, B, C (GHz): 3.77799, 1.13134, 0.94282
Dipole moment mu (Debye): 0.4734
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1251.6664
Zero-point vibrational energy (Hartree): 0.15159
Internal energy at 0 K (Hartree): -347.744181
Internal energy at 298.15 K (Hartree): -347.73518
Enthalpy at 298.15 K (Hartree): -347.734236
Free energy at 298.15 K (Hartree): -347.778323
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1725.3159152121
Atomization energy at 298.15 K (kcal/mol): -1735.666048658
Atomization enthalpy at 298.15 K (kcal/mol): -1745.74258818
Atomization free energy at 298.15 K (kcal/mol): -1606.612547718