Molecule SMILES: O=C1C2C3CCC1OC23
Rotational constants A, B, C (GHz): 2.50501, 1.92284, 1.74688
Dipole moment mu (Debye): 2.9702
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 881.5721
Zero-point vibrational energy (Hartree): 0.139099
Internal energy at 0 K (Hartree): -421.845485
Internal energy at 298.15 K (Hartree): -421.83892
Enthalpy at 298.15 K (Hartree): -421.837976
Free energy at 298.15 K (Hartree): -421.876413
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1748.7038031511
Atomization energy at 298.15 K (kcal/mol): -1759.6939957771
Atomization enthalpy at 298.15 K (kcal/mol): -1769.176911785
Atomization free energy at 298.15 K (kcal/mol): -1631.971441426