Molecule SMILES: O=CC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.30159, 1.51659, 1.46111
Dipole moment mu (Debye): 2.4796
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1069.1362
Zero-point vibrational energy (Hartree): 0.185017
Internal energy at 0 K (Hartree): -387.107512
Internal energy at 298.15 K (Hartree): -387.099325
Enthalpy at 298.15 K (Hartree): -387.098381
Free energy at 298.15 K (Hartree): -387.14018
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -2049.118716829
Atomization energy at 298.15 K (kcal/mol): -2062.6459283421
Atomization enthalpy at 298.15 K (kcal/mol): -2074.50082837
Atomization free energy at 298.15 K (kcal/mol): -1906.9923208921