Molecule SMILES: CC12OC3(C=O)C1OC23
Rotational constants A, B, C (GHz): 3.43098, 1.4019, 1.12496
Dipole moment mu (Debye): 3.0185
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1057.8632
Zero-point vibrational energy (Hartree): 0.108921
Internal energy at 0 K (Hartree): -457.653598
Internal energy at 298.15 K (Hartree): -457.645769
Enthalpy at 298.15 K (Hartree): -457.644825
Free energy at 298.15 K (Hartree): -457.68607
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1491.9597508191
Atomization energy at 298.15 K (kcal/mol): -1500.379039072
Atomization enthalpy at 298.15 K (kcal/mol): -1508.6759630701
Atomization free energy at 298.15 K (kcal/mol): -1389.31120109