Molecule SMILES: OCC1CCCN1C=O
Rotational constants A, B, C (GHz): 1.821, 1.65896, 0.92645
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1268.0928
Zero-point vibrational energy (Hartree): 0.171882
Internal energy at 0 K (Hartree): -440.319532
Internal energy at 298.15 K (Hartree): -440.3103
Enthalpy at 298.15 K (Hartree): -440.309356
Free energy at 298.15 K (Hartree): -440.354542
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1896.8831509021
Atomization energy at 298.15 K (kcal/mol): -1908.864807748
Atomization enthalpy at 298.15 K (kcal/mol): -1920.126711771
Atomization free energy at 298.15 K (kcal/mol): -1762.347731338