Molecule SMILES: O=CC1CC(CC#C)C1
Rotational constants A, B, C (GHz): 5.23955, 0.68924, 0.64566
Dipole moment mu (Debye): 2.5141
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1691.6835
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -385.856978
Internal energy at 298.15 K (Hartree): -385.847596
Enthalpy at 298.15 K (Hartree): -385.846652
Free energy at 298.15 K (Hartree): -385.892223
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1892.2489969371
Atomization energy at 298.15 K (kcal/mol): -1903.2492297071
Atomization enthalpy at 298.15 K (kcal/mol): -1913.918137725
Atomization free energy at 298.15 K (kcal/mol): -1765.110653465