Molecule SMILES: OC12COC1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.03707, 1.43074, 1.1767
Dipole moment mu (Debye): 2.4186
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1095.024
Zero-point vibrational energy (Hartree): 0.158645
Internal energy at 0 K (Hartree): -422.97132
Internal energy at 298.15 K (Hartree): -422.963203
Enthalpy at 298.15 K (Hartree): -422.962259
Free energy at 298.15 K (Hartree): -423.004005
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1827.323778252
Atomization energy at 298.15 K (kcal/mol): -1839.117182398
Atomization enthalpy at 298.15 K (kcal/mol): -1849.786090416
Atomization free energy at 298.15 K (kcal/mol): -1698.322988068