Molecule SMILES: OC1CC23CCC2CC13
Rotational constants A, B, C (GHz): 3.36499, 1.42313, 1.18829
Dipole moment mu (Debye): 1.3723
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1103.8782
Zero-point vibrational energy (Hartree): 0.183544
Internal energy at 0 K (Hartree): -387.044489
Internal energy at 298.15 K (Hartree): -387.036455
Enthalpy at 298.15 K (Hartree): -387.03551
Free energy at 298.15 K (Hartree): -387.077227
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -2009.571217122
Atomization energy at 298.15 K (kcal/mol): -2023.1944375121
Atomization enthalpy at 298.15 K (kcal/mol): -2035.048710031
Atomization free energy at 298.15 K (kcal/mol): -1867.4887468151