Molecule SMILES: O=C1OC23CCC2CC13
Rotational constants A, B, C (GHz): 3.77086, 1.45478, 1.20913
Dipole moment mu (Debye): 4.3456
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1022.7466
Zero-point vibrational energy (Hartree): 0.137274
Internal energy at 0 K (Hartree): -421.821384
Internal energy at 298.15 K (Hartree): -421.814432
Enthalpy at 298.15 K (Hartree): -421.813488
Free energy at 298.15 K (Hartree): -421.852753
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1733.5802087421
Atomization energy at 298.15 K (kcal/mol): -1744.327555385
Atomization enthalpy at 298.15 K (kcal/mol): -1753.810471393
Atomization free energy at 298.15 K (kcal/mol): -1617.124578486