Molecule SMILES: CC12OCC1(O)C2O
Rotational constants A, B, C (GHz): 2.62204, 2.2453, 1.69036
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 833.1316
Zero-point vibrational energy (Hartree): 0.128403
Internal energy at 0 K (Hartree): -420.819529
Internal energy at 298.15 K (Hartree): -420.81153
Enthalpy at 298.15 K (Hartree): -420.810585
Free energy at 298.15 K (Hartree): -420.851256
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1499.5883777321
Atomization energy at 298.15 K (kcal/mol): -1508.7889146901
Atomization enthalpy at 298.15 K (kcal/mol): -1517.678834693
Atomization free energy at 298.15 K (kcal/mol): -1392.228490431