Molecule SMILES: OCC1C2C3CC1C23O
Rotational constants A, B, C (GHz): 3.38205, 1.16263, 1.04713
Dipole moment mu (Debye): 2.3052
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1194.4804
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -422.955705
Internal energy at 298.15 K (Hartree): -422.947436
Enthalpy at 298.15 K (Hartree): -422.946491
Free energy at 298.15 K (Hartree): -422.988513
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1817.5252252171
Atomization energy at 298.15 K (kcal/mol): -1829.2232479951
Atomization enthalpy at 298.15 K (kcal/mol): -1839.891528504
Atomization free energy at 298.15 K (kcal/mol): -1688.6016186401