Molecule SMILES: O=C1COC2CCC12
Rotational constants A, B, C (GHz): 3.20155, 2.31926, 1.58139
Dipole moment mu (Debye): 2.0433
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 813.0683
Zero-point vibrational energy (Hartree): 0.131427
Internal energy at 0 K (Hartree): -383.747427
Internal energy at 298.15 K (Hartree): -383.740703
Enthalpy at 298.15 K (Hartree): -383.739759
Free energy at 298.15 K (Hartree): -383.778812
Heat capacity at 298.15 K (cal/mol K): 25.443
Atomization energy at 0 K (kcal/mol): -1591.0195765771
Atomization energy at 298.15 K (kcal/mol): -1601.020815019
Atomization enthalpy at 298.15 K (kcal/mol): -1609.911362531
Atomization free energy at 298.15 K (kcal/mol): -1483.7011048701