Molecule SMILES: OCCCC1NCC1=O
Rotational constants A, B, C (GHz): 4.23696, 0.64816, 0.58451
Dipole moment mu (Debye): 1.4183
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1861.1951
Zero-point vibrational energy (Hartree): 0.169539
Internal energy at 0 K (Hartree): -440.270696
Internal energy at 298.15 K (Hartree): -440.260791
Enthalpy at 298.15 K (Hartree): -440.259846
Free energy at 298.15 K (Hartree): -440.306791
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1866.238121378
Atomization energy at 298.15 K (kcal/mol): -1877.7974646671
Atomization enthalpy at 298.15 K (kcal/mol): -1889.058741181
Atomization free energy at 298.15 K (kcal/mol): -1732.3835490791