Molecule SMILES: O=C1C2CC3CC2OC13
Rotational constants A, B, C (GHz): 3.14431, 1.92371, 1.66616
Dipole moment mu (Debye): 3.5216
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 853.6654
Zero-point vibrational energy (Hartree): 0.139804
Internal energy at 0 K (Hartree): -421.83218
Internal energy at 298.15 K (Hartree): -421.826268
Enthalpy at 298.15 K (Hartree): -421.825324
Free energy at 298.15 K (Hartree): -421.862235
Heat capacity at 298.15 K (cal/mol K): 25.439
Atomization energy at 0 K (kcal/mol): -1740.3547959061
Atomization energy at 298.15 K (kcal/mol): -1751.7547519091
Atomization enthalpy at 298.15 K (kcal/mol): -1761.237667917
Atomization free energy at 298.15 K (kcal/mol): -1623.074618824