Molecule SMILES: OCC(O)CN1CC1
Rotational constants A, B, C (GHz): 3.92415, 1.13267, 0.9341
Dipole moment mu (Debye): 0.9467
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1245.5178
Zero-point vibrational energy (Hartree): 0.164037
Internal energy at 0 K (Hartree): -402.150508
Internal energy at 298.15 K (Hartree): -402.141388
Enthalpy at 298.15 K (Hartree): -402.140444
Free energy at 298.15 K (Hartree): -402.184659
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1694.6671206341
Atomization energy at 298.15 K (kcal/mol): -1705.829878235
Atomization enthalpy at 298.15 K (kcal/mol): -1716.499413762
Atomization free energy at 298.15 K (kcal/mol): -1568.719789244