Molecule SMILES: OCC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.46496, 1.6385, 1.28845
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1078.9267
Zero-point vibrational energy (Hartree): 0.183216
Internal energy at 0 K (Hartree): -387.029907
Internal energy at 298.15 K (Hartree): -387.021719
Enthalpy at 298.15 K (Hartree): -387.020775
Free energy at 298.15 K (Hartree): -387.062302
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -2000.420880884
Atomization energy at 298.15 K (kcal/mol): -2013.9474648881
Atomization enthalpy at 298.15 K (kcal/mol): -2025.802364916
Atomization free energy at 298.15 K (kcal/mol): -1858.12317499