Molecule SMILES: CCC1(O)C2OCOC12
Rotational constants A, B, C (GHz): 2.66351, 1.40694, 1.19741
Dipole moment mu (Debye): 1.1756
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1117.5099
Zero-point vibrational energy (Hartree): 0.158047
Internal energy at 0 K (Hartree): -460.132091
Internal energy at 298.15 K (Hartree): -460.123266
Enthalpy at 298.15 K (Hartree): -460.122322
Free energy at 298.15 K (Hartree): -460.165949
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1791.5331749281
Atomization energy at 298.15 K (kcal/mol): -1802.881675193
Atomization enthalpy at 298.15 K (kcal/mol): -1813.550583211
Atomization free energy at 298.15 K (kcal/mol): -1663.012429129