Molecule SMILES: COC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.63176, 1.22839, 1.15093
Dipole moment mu (Debye): 0.7195
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.1008
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 1124.611
Zero-point vibrational energy (Hartree): 0.160599
Internal energy at 0 K (Hartree): -422.976556
Internal energy at 298.15 K (Hartree): -422.969162
Enthalpy at 298.15 K (Hartree): -422.968218
Free energy at 298.15 K (Hartree): -423.008551
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1830.6094153761
Atomization energy at 298.15 K (kcal/mol): -1842.856508529
Atomization enthalpy at 298.15 K (kcal/mol): -1853.525416547
Atomization free energy at 298.15 K (kcal/mol): -1701.175643982