Molecule SMILES: CC#CCC12CCC1O2
Rotational constants A, B, C (GHz): 4.27976, 0.79035, 0.756
Dipole moment mu (Debye): 1.6845
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1590.8227
Zero-point vibrational energy (Hartree): 0.157229
Internal energy at 0 K (Hartree): -385.831869
Internal energy at 298.15 K (Hartree): -385.822376
Enthalpy at 298.15 K (Hartree): -385.821432
Free energy at 298.15 K (Hartree): -385.868756
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1876.492873456
Atomization energy at 298.15 K (kcal/mol): -1887.4234527271
Atomization enthalpy at 298.15 K (kcal/mol): -1898.092360745
Atomization free energy at 298.15 K (kcal/mol): -1750.3848997621