Molecule SMILES: OCC1CNCC(=O)C1
Rotational constants A, B, C (GHz): 3.08432, 1.04046, 0.83176
Dipole moment mu (Debye): 3.1636
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1375.4204
Zero-point vibrational energy (Hartree): 0.172009
Internal energy at 0 K (Hartree): -440.298424
Internal energy at 298.15 K (Hartree): -440.289389
Enthalpy at 298.15 K (Hartree): -440.288445
Free energy at 298.15 K (Hartree): -440.332507
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1883.6376909301
Atomization energy at 298.15 K (kcal/mol): -1895.742967049
Atomization enthalpy at 298.15 K (kcal/mol): -1907.004871072
Atomization free energy at 298.15 K (kcal/mol): -1748.520570523