Molecule SMILES: OCC1NCC1=O
Rotational constants A, B, C (GHz): 4.90412, 1.98677, 1.51964
Dipole moment mu (Debye): 2.6721
Isotropic polarizability alpha (Bohr^3): 54.32
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 775.8725
Zero-point vibrational energy (Hartree): 0.113407
Internal energy at 0 K (Hartree): -361.695007
Internal energy at 298.15 K (Hartree): -361.688047
Enthalpy at 298.15 K (Hartree): -361.687102
Free energy at 298.15 K (Hartree): -361.726474
Heat capacity at 298.15 K (cal/mol K): 24.688
Atomization energy at 0 K (kcal/mol): -1313.369434401
Atomization energy at 298.15 K (kcal/mol): -1321.444220213
Atomization enthalpy at 298.15 K (kcal/mol): -1329.148775715
Atomization free energy at 298.15 K (kcal/mol): -1221.606910804