Molecule SMILES: OCC1NCCCC1=O
Rotational constants A, B, C (GHz): 2.43736, 1.36314, 0.92851
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1266.834
Zero-point vibrational energy (Hartree): 0.172201
Internal energy at 0 K (Hartree): -440.30283
Internal energy at 298.15 K (Hartree): -440.293946
Enthalpy at 298.15 K (Hartree): -440.293002
Free energy at 298.15 K (Hartree): -440.336521
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1886.402495584
Atomization energy at 298.15 K (kcal/mol): -1898.602525562
Atomization enthalpy at 298.15 K (kcal/mol): -1909.864429585
Atomization free energy at 298.15 K (kcal/mol): -1751.039391649