Molecule SMILES: OC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.40777, 2.11913, 1.55755
Dipole moment mu (Debye): 1.6378
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 853.1981
Zero-point vibrational energy (Hartree): 0.15575
Internal energy at 0 K (Hartree): -347.799443
Internal energy at 298.15 K (Hartree): -347.792439
Enthalpy at 298.15 K (Hartree): -347.791495
Free energy at 298.15 K (Hartree): -347.830566
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1759.99331757
Atomization energy at 298.15 K (kcal/mol): -1771.5965864891
Atomization enthalpy at 298.15 K (kcal/mol): -1781.673126011
Atomization free energy at 298.15 K (kcal/mol): -1639.395500405