Molecule SMILES: O=C1CC2CC11CCC21
Rotational constants A, B, C (GHz): 2.35313, 2.11242, 1.55731
Dipole moment mu (Debye): 2.8684
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 934.638
Zero-point vibrational energy (Hartree): 0.161251
Internal energy at 0 K (Hartree): -385.829245
Internal energy at 298.15 K (Hartree): -385.822385
Enthalpy at 298.15 K (Hartree): -385.821441
Free energy at 298.15 K (Hartree): -385.860105
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1874.8462898401
Atomization energy at 298.15 K (kcal/mol): -1887.4291003081
Atomization enthalpy at 298.15 K (kcal/mol): -1898.098008326
Atomization free energy at 298.15 K (kcal/mol): -1744.956319403