Molecule SMILES: O=CC1CC2CCCC12
Rotational constants A, B, C (GHz): 2.55298, 1.48935, 1.31973
Dipole moment mu (Debye): 2.5393
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1083.8739
Zero-point vibrational energy (Hartree): 0.184523
Internal energy at 0 K (Hartree): -387.109155
Internal energy at 298.15 K (Hartree): -387.101142
Enthalpy at 298.15 K (Hartree): -387.100198
Free energy at 298.15 K (Hartree): -387.14203
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -2050.149714116
Atomization energy at 298.15 K (kcal/mol): -2063.786112195
Atomization enthalpy at 298.15 K (kcal/mol): -2075.641012223
Atomization free energy at 298.15 K (kcal/mol): -1908.1532125421