Molecule SMILES: CC1=CCC2OCC12
Rotational constants A, B, C (GHz): 3.38039, 2.11182, 1.49282
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 883.2881
Zero-point vibrational energy (Hartree): 0.155114
Internal energy at 0 K (Hartree): -347.805376
Internal energy at 298.15 K (Hartree): -347.79826
Enthalpy at 298.15 K (Hartree): -347.797316
Free energy at 298.15 K (Hartree): -347.836584
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1763.7163284671
Atomization energy at 298.15 K (kcal/mol): -1775.2493163781
Atomization enthalpy at 298.15 K (kcal/mol): -1785.3258559
Atomization free energy at 298.15 K (kcal/mol): -1643.1718495671