Molecule SMILES: CCC1=CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.67922, 1.44501, 1.1807
Dipole moment mu (Debye): 1.2939
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1152.4318
Zero-point vibrational energy (Hartree): 0.182418
Internal energy at 0 K (Hartree): -387.065532
Internal energy at 298.15 K (Hartree): -387.056745
Enthalpy at 298.15 K (Hartree): -387.055801
Free energy at 298.15 K (Hartree): -387.098935
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -2022.7758890091
Atomization energy at 298.15 K (kcal/mol): -2035.9265951221
Atomization enthalpy at 298.15 K (kcal/mol): -2047.78149515
Atomization free energy at 298.15 K (kcal/mol): -1881.1107121871