Molecule SMILES: CC1C(C)C1C(=O)C#C
Rotational constants A, B, C (GHz): 2.83559, 1.05637, 1.01448
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1302.8202
Zero-point vibrational energy (Hartree): 0.156497
Internal energy at 0 K (Hartree): -385.86447
Internal energy at 298.15 K (Hartree): -385.8546
Enthalpy at 298.15 K (Hartree): -385.853656
Free energy at 298.15 K (Hartree): -385.899269
Heat capacity at 298.15 K (cal/mol K): 36.095
Atomization energy at 0 K (kcal/mol): -1896.950294365
Atomization energy at 298.15 K (kcal/mol): -1907.6443027431
Atomization enthalpy at 298.15 K (kcal/mol): -1918.313210761
Atomization free energy at 298.15 K (kcal/mol): -1769.5320818791