Molecule SMILES: O=CCC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.37349, 1.00088, 0.93076
Dipole moment mu (Debye): 2.8355
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1337.4873
Zero-point vibrational energy (Hartree): 0.183328
Internal energy at 0 K (Hartree): -387.100474
Internal energy at 298.15 K (Hartree): -387.091881
Enthalpy at 298.15 K (Hartree): -387.090937
Free energy at 298.15 K (Hartree): -387.134598
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -2044.7023084871
Atomization energy at 298.15 K (kcal/mol): -2057.9747513461
Atomization enthalpy at 298.15 K (kcal/mol): -2069.829651374
Atomization free energy at 298.15 K (kcal/mol): -1903.4895656541