Molecule SMILES: C1OC11CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.56238, 1.54454, 1.38556
Dipole moment mu (Debye): 1.72
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 984.9782
Zero-point vibrational energy (Hartree): 0.161463
Internal energy at 0 K (Hartree): -385.849409
Internal energy at 298.15 K (Hartree): -385.842628
Enthalpy at 298.15 K (Hartree): -385.841684
Free energy at 298.15 K (Hartree): -385.880378
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1887.499381316
Atomization energy at 298.15 K (kcal/mol): -1900.1317649951
Atomization enthalpy at 298.15 K (kcal/mol): -1910.800673013
Atomization free energy at 298.15 K (kcal/mol): -1757.67780936