Molecule SMILES: OCC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.14995, 1.24221, 1.03384
Dipole moment mu (Debye): 1.8082
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1215.9698
Zero-point vibrational energy (Hartree): 0.184283
Internal energy at 0 K (Hartree): -387.086826
Internal energy at 298.15 K (Hartree): -387.078505
Enthalpy at 298.15 K (Hartree): -387.077561
Free energy at 298.15 K (Hartree): -387.119973
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -2036.138065655
Atomization energy at 298.15 K (kcal/mol): -2049.5811909621
Atomization enthalpy at 298.15 K (kcal/mol): -2061.43609099
Atomization free energy at 298.15 K (kcal/mol): -1894.312246529