Molecule SMILES: O=C1C2CCC1OC2
Rotational constants A, B, C (GHz): 2.90133, 2.35547, 2.17061
Dipole moment mu (Debye): 2.5603
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 743.0305
Zero-point vibrational energy (Hartree): 0.133041
Internal energy at 0 K (Hartree): -383.757604
Internal energy at 298.15 K (Hartree): -383.751301
Enthalpy at 298.15 K (Hartree): -383.750357
Free energy at 298.15 K (Hartree): -383.788012
Heat capacity at 298.15 K (cal/mol K): 24.627
Atomization energy at 0 K (kcal/mol): -1597.4057356701
Atomization energy at 298.15 K (kcal/mol): -1607.671155401
Atomization enthalpy at 298.15 K (kcal/mol): -1616.561702913
Atomization free energy at 298.15 K (kcal/mol): -1489.4741876701