Molecule SMILES: CCOC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.20632, 1.21135, 1.18735
Dipole moment mu (Debye): 0.9951
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 1124.0716
Zero-point vibrational energy (Hartree): 0.177276
Internal energy at 0 K (Hartree): -348.955376
Internal energy at 298.15 K (Hartree): -348.947468
Enthalpy at 298.15 K (Hartree): -348.946524
Free energy at 298.15 K (Hartree): -348.9882
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1857.500058553
Atomization energy at 298.15 K (kcal/mol): -1870.313164824
Atomization enthalpy at 298.15 K (kcal/mol): -1881.575696356
Atomization free energy at 298.15 K (kcal/mol): -1724.598672425