Molecule SMILES: O=CC1C2CCCC12
Rotational constants A, B, C (GHz): 3.61482, 1.50955, 1.49104
Dipole moment mu (Debye): 3.5826
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 944.4666
Zero-point vibrational energy (Hartree): 0.155533
Internal energy at 0 K (Hartree): -347.816149
Internal energy at 298.15 K (Hartree): -347.80887
Enthalpy at 298.15 K (Hartree): -347.807926
Free energy at 298.15 K (Hartree): -347.84792
Heat capacity at 298.15 K (cal/mol K): 27.523
Atomization energy at 0 K (kcal/mol): -1770.476482924
Atomization energy at 298.15 K (kcal/mol): -1781.9071868681
Atomization enthalpy at 298.15 K (kcal/mol): -1791.98372639
Atomization free energy at 298.15 K (kcal/mol): -1650.285291591