Molecule SMILES: O=C1CCC2CCC1C2
Rotational constants A, B, C (GHz): 2.54558, 1.67527, 1.38662
Dipole moment mu (Debye): 3.1332
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1031.7755
Zero-point vibrational energy (Hartree): 0.186805
Internal energy at 0 K (Hartree): -387.145322
Internal energy at 298.15 K (Hartree): -387.137959
Enthalpy at 298.15 K (Hartree): -387.137015
Free energy at 298.15 K (Hartree): -387.176965
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -2072.8448321191
Atomization energy at 298.15 K (kcal/mol): -2086.8891110481
Atomization enthalpy at 298.15 K (kcal/mol): -2098.744011076
Atomization free energy at 298.15 K (kcal/mol): -1930.0752394571