Molecule SMILES: C1C2C3CC1OCC23
Rotational constants A, B, C (GHz): 3.02637, 2.75751, 2.34383
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 716.089
Zero-point vibrational energy (Hartree): 0.158143
Internal energy at 0 K (Hartree): -347.812469
Internal energy at 298.15 K (Hartree): -347.806632
Enthalpy at 298.15 K (Hartree): -347.805688
Free energy at 298.15 K (Hartree): -347.842109
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1768.1672498041
Atomization energy at 298.15 K (kcal/mol): -1780.502821726
Atomization enthalpy at 298.15 K (kcal/mol): -1790.579361248
Atomization free energy at 298.15 K (kcal/mol): -1646.6388367921