Molecule SMILES: C1C2CC3COCC3C12
Rotational constants A, B, C (GHz): 2.99436, 1.5823, 1.30939
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1040.9237
Zero-point vibrational energy (Hartree): 0.18688
Internal energy at 0 K (Hartree): -387.093576
Internal energy at 298.15 K (Hartree): -387.086435
Enthalpy at 298.15 K (Hartree): -387.085491
Free energy at 298.15 K (Hartree): -387.125089
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -2040.373751405
Atomization energy at 298.15 K (kcal/mol): -2054.5573373321
Atomization enthalpy at 298.15 K (kcal/mol): -2066.41223736
Atomization free energy at 298.15 K (kcal/mol): -1897.5225825731