Molecule SMILES: CCC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.66141, 1.21762, 0.97921
Dipole moment mu (Debye): 2.1501
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1277.3008
Zero-point vibrational energy (Hartree): 0.157341
Internal energy at 0 K (Hartree): -385.787905
Internal energy at 298.15 K (Hartree): -385.779105
Enthalpy at 298.15 K (Hartree): -385.778161
Free energy at 298.15 K (Hartree): -385.821549
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1848.9050677801
Atomization energy at 298.15 K (kcal/mol): -1860.2705107881
Atomization enthalpy at 298.15 K (kcal/mol): -1870.939418806
Atomization free energy at 298.15 K (kcal/mol): -1720.7620823991