Molecule SMILES: CC(O)C1(O)CCOC1
Rotational constants A, B, C (GHz): 2.67877, 1.27377, 1.14864
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1184.4004
Zero-point vibrational energy (Hartree): 0.181753
Internal energy at 0 K (Hartree): -461.364561
Internal energy at 298.15 K (Hartree): -461.354983
Enthalpy at 298.15 K (Hartree): -461.354039
Free energy at 298.15 K (Hartree): -461.398741
Heat capacity at 298.15 K (cal/mol K): 36.344
Atomization energy at 0 K (kcal/mol): -1937.0675722441
Atomization energy at 298.15 K (kcal/mol): -1949.7206637201
Atomization enthalpy at 298.15 K (kcal/mol): -1961.5755637481
Atomization free energy at 298.15 K (kcal/mol): -1795.377922571