Molecule SMILES: CC1=C2COC2C2OC12
Rotational constants A, B, C (GHz): 2.4954, 1.94125, 1.27216
Dipole moment mu (Debye): 2.6327
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 996.788
Zero-point vibrational energy (Hartree): 0.136072
Internal energy at 0 K (Hartree): -421.763482
Internal energy at 298.15 K (Hartree): -421.756028
Enthalpy at 298.15 K (Hartree): -421.755084
Free energy at 298.15 K (Hartree): -421.795342
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1697.2461826241
Atomization energy at 298.15 K (kcal/mol): -1707.6785197491
Atomization enthalpy at 298.15 K (kcal/mol): -1717.1614357571
Atomization free energy at 298.15 K (kcal/mol): -1581.098659287