Molecule SMILES: CC(O)C1OCC1(C)O
Rotational constants A, B, C (GHz): 2.3765, 1.28795, 1.03525
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1255.0245
Zero-point vibrational energy (Hartree): 0.17949
Internal energy at 0 K (Hartree): -461.344432
Internal energy at 298.15 K (Hartree): -461.334174
Enthalpy at 298.15 K (Hartree): -461.33323
Free energy at 298.15 K (Hartree): -461.37932
Heat capacity at 298.15 K (cal/mol K): 38.173
Atomization energy at 0 K (kcal/mol): -1924.4364435831
Atomization energy at 298.15 K (kcal/mol): -1936.6628289391
Atomization enthalpy at 298.15 K (kcal/mol): -1948.5177289671
Atomization free energy at 298.15 K (kcal/mol): -1783.1910702821