Molecule SMILES: CCC1=CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.43811, 1.05972, 0.91419
Dipole moment mu (Debye): 1.4555
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1358.0472
Zero-point vibrational energy (Hartree): 0.182205
Internal energy at 0 K (Hartree): -387.093133
Internal energy at 298.15 K (Hartree): -387.08421
Enthalpy at 298.15 K (Hartree): -387.083266
Free energy at 298.15 K (Hartree): -387.126626
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -2040.0957649181
Atomization energy at 298.15 K (kcal/mol): -2053.1611298071
Atomization enthalpy at 298.15 K (kcal/mol): -2065.016029835
Atomization free energy at 298.15 K (kcal/mol): -1898.4870639061