Molecule SMILES: c1c(oc(n1)O)C2CC2
Rotational constants A, B, C (GHz): 4.0483, 1.1126, 0.93748
Dipole moment mu (Debye): 0.8686
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1228.5509
Zero-point vibrational energy (Hartree): 0.125734
Internal energy at 0 K (Hartree): -437.911398
Internal energy at 298.15 K (Hartree): -437.903796
Enthalpy at 298.15 K (Hartree): -437.902852
Free energy at 298.15 K (Hartree): -437.943997
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1641.4606325241
Atomization energy at 298.15 K (kcal/mol): -1650.9109180641
Atomization enthalpy at 298.15 K (kcal/mol): -1659.800838067
Atomization free energy at 298.15 K (kcal/mol): -1532.154212305