Molecule SMILES: CC1C2C3OCOC2C13
Rotational constants A, B, C (GHz): 4.03694, 1.39441, 1.21637
Dipole moment mu (Debye): 1.6773
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1061.3799
Zero-point vibrational energy (Hartree): 0.161544
Internal energy at 0 K (Hartree): -422.975977
Internal energy at 298.15 K (Hartree): -422.968883
Enthalpy at 298.15 K (Hartree): -422.967939
Free energy at 298.15 K (Hartree): -423.007154
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1830.2460876651
Atomization energy at 298.15 K (kcal/mol): -1842.681433518
Atomization enthalpy at 298.15 K (kcal/mol): -1853.3503415361
Atomization free energy at 298.15 K (kcal/mol): -1700.299013909