Molecule SMILES: CC1(O)CC2CC12C#C
Rotational constants A, B, C (GHz): 2.27274, 1.60147, 1.26675
Dipole moment mu (Debye): 1.9158
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1090.7939
Zero-point vibrational energy (Hartree): 0.156646
Internal energy at 0 K (Hartree): -385.831085
Internal energy at 298.15 K (Hartree): -385.822005
Enthalpy at 298.15 K (Hartree): -385.821061
Free energy at 298.15 K (Hartree): -385.86408
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1876.0009064
Atomization energy at 298.15 K (kcal/mol): -1887.190646888
Atomization enthalpy at 298.15 K (kcal/mol): -1897.859554906
Atomization free energy at 298.15 K (kcal/mol): -1747.450667678