Molecule SMILES: OCC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.18175, 1.66499, 1.58416
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 888.9532
Zero-point vibrational energy (Hartree): 0.154903
Internal energy at 0 K (Hartree): -347.744821
Internal energy at 298.15 K (Hartree): -347.737607
Enthalpy at 298.15 K (Hartree): -347.736662
Free energy at 298.15 K (Hartree): -347.776375
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1725.717520972
Atomization energy at 298.15 K (kcal/mol): -1737.189013001
Atomization enthalpy at 298.15 K (kcal/mol): -1747.264925014
Atomization free energy at 298.15 K (kcal/mol): -1605.390160186