Molecule SMILES: CC1(O)CC=CC=CC1
Rotational constants A, B, C (GHz): 2.50911, 1.48319, 1.18212
Dipole moment mu (Debye): 1.0901
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1137.0714
Zero-point vibrational energy (Hartree): 0.182819
Internal energy at 0 K (Hartree): -387.107794
Internal energy at 298.15 K (Hartree): -387.098834
Enthalpy at 298.15 K (Hartree): -387.09789
Free energy at 298.15 K (Hartree): -387.141461
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -2049.2956743671
Atomization energy at 298.15 K (kcal/mol): -2062.337821423
Atomization enthalpy at 298.15 K (kcal/mol): -2074.192721451
Atomization free energy at 298.15 K (kcal/mol): -1907.796159921