Molecule SMILES: CCC1OC11C2CC1O2
Rotational constants A, B, C (GHz): 4.43844, 0.99813, 0.9371
Dipole moment mu (Debye): 3.2709
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1321.8286
Zero-point vibrational energy (Hartree): 0.157687
Internal energy at 0 K (Hartree): -422.929218
Internal energy at 298.15 K (Hartree): -422.920908
Enthalpy at 298.15 K (Hartree): -422.919964
Free energy at 298.15 K (Hartree): -422.962421
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1800.9043943341
Atomization energy at 298.15 K (kcal/mol): -1812.576689243
Atomization enthalpy at 298.15 K (kcal/mol): -1823.245597261
Atomization free energy at 298.15 K (kcal/mol): -1672.228653812