Molecule SMILES: O=CC12CC1C(C2)C#C
Rotational constants A, B, C (GHz): 2.84968, 1.18802, 0.98023
Dipole moment mu (Debye): 3.0104
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1221.8659
Zero-point vibrational energy (Hartree): 0.134331
Internal energy at 0 K (Hartree): -384.640087
Internal energy at 298.15 K (Hartree): -384.631714
Enthalpy at 298.15 K (Hartree): -384.63077
Free energy at 298.15 K (Hartree): -384.673287
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1756.490562332
Atomization energy at 298.15 K (kcal/mol): -1766.346846195
Atomization enthalpy at 298.15 K (kcal/mol): -1775.829762203
Atomization free energy at 298.15 K (kcal/mol): -1641.439924727