Molecule SMILES: CN1CCOCCC1=O
Rotational constants A, B, C (GHz): 2.45968, 1.53172, 1.03019
Dipole moment mu (Debye): 2.8535
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1177.5304
Zero-point vibrational energy (Hartree): 0.172446
Internal energy at 0 K (Hartree): -440.316917
Internal energy at 298.15 K (Hartree): -440.308144
Enthalpy at 298.15 K (Hartree): -440.307199
Free energy at 298.15 K (Hartree): -440.350549
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1895.242214867
Atomization energy at 298.15 K (kcal/mol): -1907.511898344
Atomization enthalpy at 298.15 K (kcal/mol): -1918.773174858
Atomization free energy at 298.15 K (kcal/mol): -1759.842087901