Molecule SMILES: O=C1OCCC1C1CC1
Rotational constants A, B, C (GHz): 2.75989, 1.34136, 1.01066
Dipole moment mu (Debye): 4.1632
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1202.5754
Zero-point vibrational energy (Hartree): 0.160697
Internal energy at 0 K (Hartree): -423.06056
Internal energy at 298.15 K (Hartree): -423.052326
Enthalpy at 298.15 K (Hartree): -423.051382
Free energy at 298.15 K (Hartree): -423.094273
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1883.3226814121
Atomization energy at 298.15 K (kcal/mol): -1895.042667005
Atomization enthalpy at 298.15 K (kcal/mol): -1905.711575023
Atomization free energy at 298.15 K (kcal/mol): -1754.96697048