Molecule SMILES: C1C2CC3OCOC1C23
Rotational constants A, B, C (GHz): 2.76253, 2.0367, 1.4663
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 927.2191
Zero-point vibrational energy (Hartree): 0.162388
Internal energy at 0 K (Hartree): -422.995788
Internal energy at 298.15 K (Hartree): -422.989086
Enthalpy at 298.15 K (Hartree): -422.988142
Free energy at 298.15 K (Hartree): -423.026869
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1842.6776684641
Atomization energy at 298.15 K (kcal/mol): -1855.358997845
Atomization enthalpy at 298.15 K (kcal/mol): -1866.027905863
Atomization free energy at 298.15 K (kcal/mol): -1712.670353844