Molecule SMILES: OCC1CC(=O)N1
Rotational constants A, B, C (GHz): 7.37564, 1.55802, 1.38055
Dipole moment mu (Debye): 2.1305
Isotropic polarizability alpha (Bohr^3): 54.52
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 837.9924
Zero-point vibrational energy (Hartree): 0.113556
Internal energy at 0 K (Hartree): -361.728293
Internal energy at 298.15 K (Hartree): -361.721276
Enthalpy at 298.15 K (Hartree): -361.720332
Free energy at 298.15 K (Hartree): -361.759573
Heat capacity at 298.15 K (cal/mol K): 25.178
Atomization energy at 0 K (kcal/mol): -1334.2566989751
Atomization energy at 298.15 K (kcal/mol): -1342.295716774
Atomization enthalpy at 298.15 K (kcal/mol): -1350.000899785
Atomization free energy at 298.15 K (kcal/mol): -1242.376831195