Molecule SMILES: OCC1(CN2CC2)CO1
Rotational constants A, B, C (GHz): 3.30053, 0.96417, 0.87648
Dipole moment mu (Debye): 2.6115
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1390.3849
Zero-point vibrational energy (Hartree): 0.169968
Internal energy at 0 K (Hartree): -440.221642
Internal energy at 298.15 K (Hartree): -440.212491
Enthalpy at 298.15 K (Hartree): -440.211547
Free energy at 298.15 K (Hartree): -440.256177
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1835.456294892
Atomization energy at 298.15 K (kcal/mol): -1847.488779967
Atomization enthalpy at 298.15 K (kcal/mol): -1858.75068399
Atomization free energy at 298.15 K (kcal/mol): -1700.622808553