Molecule SMILES: OCC1C2N1CC2=O
Rotational constants A, B, C (GHz): 4.02571, 1.50904, 1.44094
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 900.421
Zero-point vibrational energy (Hartree): 0.118447
Internal energy at 0 K (Hartree): -399.753436
Internal energy at 298.15 K (Hartree): -399.746083
Enthalpy at 298.15 K (Hartree): -399.745139
Free energy at 298.15 K (Hartree): -399.785483
Heat capacity at 298.15 K (cal/mol K): 27.061
Atomization energy at 0 K (kcal/mol): -1446.1861068141
Atomization energy at 298.15 K (kcal/mol): -1454.903461842
Atomization enthalpy at 298.15 K (kcal/mol): -1463.201013349
Atomization free energy at 298.15 K (kcal/mol): -1345.6604200321