Molecule SMILES: OCC(O)C1CN2CC12
Rotational constants A, B, C (GHz): 2.63561, 1.21643, 0.93848
Dipole moment mu (Debye): 1.6306
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1275.4321
Zero-point vibrational energy (Hartree): 0.170572
Internal energy at 0 K (Hartree): -440.218782
Internal energy at 298.15 K (Hartree): -440.209603
Enthalpy at 298.15 K (Hartree): -440.208659
Free energy at 298.15 K (Hartree): -440.253094
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1833.661619152
Atomization energy at 298.15 K (kcal/mol): -1845.676533975
Atomization enthalpy at 298.15 K (kcal/mol): -1856.938437998
Atomization free energy at 298.15 K (kcal/mol): -1698.688198306