Molecule SMILES: COC1C2C3CC2C13O
Rotational constants A, B, C (GHz): 3.2114, 1.34758, 1.12093
Dipole moment mu (Debye): 1.5861
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1142.3595
Zero-point vibrational energy (Hartree): 0.158395
Internal energy at 0 K (Hartree): -422.938291
Internal energy at 298.15 K (Hartree): -422.930005
Enthalpy at 298.15 K (Hartree): -422.929061
Free energy at 298.15 K (Hartree): -422.971197
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1806.5977834911
Atomization energy at 298.15 K (kcal/mol): -1818.285138616
Atomization enthalpy at 298.15 K (kcal/mol): -1828.954046634
Atomization free energy at 298.15 K (kcal/mol): -1677.735672796