Molecule SMILES: O=C1OC2C1C21CCC1
Rotational constants A, B, C (GHz): 4.13551, 1.15963, 1.11435
Dipole moment mu (Debye): 4.455
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1129.6717
Zero-point vibrational energy (Hartree): 0.136251
Internal energy at 0 K (Hartree): -421.809273
Internal energy at 298.15 K (Hartree): -421.801846
Enthalpy at 298.15 K (Hartree): -421.800901
Free energy at 298.15 K (Hartree): -421.84147
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1725.9804472431
Atomization energy at 298.15 K (kcal/mol): -1736.429727111
Atomization enthalpy at 298.15 K (kcal/mol): -1745.91201561
Atomization free energy at 298.15 K (kcal/mol): -1610.044394439