Molecule SMILES: COC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.33702, 1.45812, 1.28376
Dipole moment mu (Debye): 0.9848
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1076.2716
Zero-point vibrational energy (Hartree): 0.184925
Internal energy at 0 K (Hartree): -387.045707
Internal energy at 298.15 K (Hartree): -387.038276
Enthalpy at 298.15 K (Hartree): -387.037332
Free energy at 298.15 K (Hartree): -387.077539
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -2010.335523084
Atomization energy at 298.15 K (kcal/mol): -2024.3371314011
Atomization enthalpy at 298.15 K (kcal/mol): -2036.192031429
Atomization free energy at 298.15 K (kcal/mol): -1867.6845296231