Molecule SMILES: CCC1CC1C(O)C#C
Rotational constants A, B, C (GHz): 3.47956, 0.85395, 0.74752
Dipole moment mu (Debye): 1.3259
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1579.403
Zero-point vibrational energy (Hartree): 0.179771
Internal energy at 0 K (Hartree): -387.039114
Internal energy at 298.15 K (Hartree): -387.028639
Enthalpy at 298.15 K (Hartree): -387.027695
Free energy at 298.15 K (Hartree): -387.07507
Heat capacity at 298.15 K (cal/mol K): 38.321
Atomization energy at 0 K (kcal/mol): -2006.198356247
Atomization energy at 298.15 K (kcal/mol): -2018.2898271681
Atomization enthalpy at 298.15 K (kcal/mol): -2030.144727196
Atomization free energy at 298.15 K (kcal/mol): -1866.1352099021