Molecule SMILES: O=C1CC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.46368, 1.51527, 1.47524
Dipole moment mu (Debye): 3.8912
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 945.8361
Zero-point vibrational energy (Hartree): 0.136956
Internal energy at 0 K (Hartree): -421.749795
Internal energy at 298.15 K (Hartree): -421.743103
Enthalpy at 298.15 K (Hartree): -421.742159
Free energy at 298.15 K (Hartree): -421.780705
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1688.6574669411
Atomization energy at 298.15 K (kcal/mol): -1699.5679659241
Atomization enthalpy at 298.15 K (kcal/mol): -1709.050881932
Atomization free energy at 298.15 K (kcal/mol): -1571.9138100541