Molecule SMILES: OC1CC2CC3CCC123
Rotational constants A, B, C (GHz): 2.52103, 1.66148, 1.30528
Dipole moment mu (Debye): 1.2368
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1068.2938
Zero-point vibrational energy (Hartree): 0.183648
Internal energy at 0 K (Hartree): -387.04621
Internal energy at 298.15 K (Hartree): -387.038187
Enthalpy at 298.15 K (Hartree): -387.037242
Free energy at 298.15 K (Hartree): -387.078664
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -2010.651160111
Atomization energy at 298.15 K (kcal/mol): -2024.2812831
Atomization enthalpy at 298.15 K (kcal/mol): -2036.135555619
Atomization free energy at 298.15 K (kcal/mol): -1868.3904772481