Molecule SMILES: OCC1C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.37633, 1.51957, 1.05171
Dipole moment mu (Debye): 6.1123
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1139.439
Zero-point vibrational energy (Hartree): 0.148917
Internal energy at 0 K (Hartree): -476.260665
Internal energy at 298.15 K (Hartree): -476.252013
Enthalpy at 298.15 K (Hartree): -476.251069
Free energy at 298.15 K (Hartree): -476.294001
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1723.6103457501
Atomization energy at 298.15 K (kcal/mol): -1734.178224819
Atomization enthalpy at 298.15 K (kcal/mol): -1744.254136832
Atomization free energy at 298.15 K (kcal/mol): -1601.13941422