Molecule SMILES: OC1CC2CC3C2C13O
Rotational constants A, B, C (GHz): 2.22145, 2.02781, 1.5045
Dipole moment mu (Debye): 1.4504
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 957.4577
Zero-point vibrational energy (Hartree): 0.16044
Internal energy at 0 K (Hartree): -422.996896
Internal energy at 298.15 K (Hartree): -422.989251
Enthalpy at 298.15 K (Hartree): -422.988307
Free energy at 298.15 K (Hartree): -423.028425
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1843.3729484361
Atomization energy at 298.15 K (kcal/mol): -1855.4625368301
Atomization enthalpy at 298.15 K (kcal/mol): -1866.131444848
Atomization free energy at 298.15 K (kcal/mol): -1713.6467578481