Molecule SMILES: C1C2CC3OCOC2C13
Rotational constants A, B, C (GHz): 3.05441, 1.87918, 1.62222
Dipole moment mu (Debye): 1.6141
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 897.1587
Zero-point vibrational energy (Hartree): 0.164135
Internal energy at 0 K (Hartree): -423.012348
Internal energy at 298.15 K (Hartree): -423.006168
Enthalpy at 298.15 K (Hartree): -423.005224
Free energy at 298.15 K (Hartree): -423.042576
Heat capacity at 298.15 K (cal/mol K): 26.672
Atomization energy at 0 K (kcal/mol): -1853.069217504
Atomization energy at 298.15 K (kcal/mol): -1866.078106583
Atomization enthalpy at 298.15 K (kcal/mol): -1876.7470146011
Atomization free energy at 298.15 K (kcal/mol): -1722.526637707