Molecule SMILES: OCC1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.46957, 1.1588, 0.90059
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1241.1826
Zero-point vibrational energy (Hartree): 0.137928
Internal energy at 0 K (Hartree): -455.203957
Internal energy at 298.15 K (Hartree): -455.195799
Enthalpy at 298.15 K (Hartree): -455.194855
Free energy at 298.15 K (Hartree): -455.2372
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1676.097246797
Atomization energy at 298.15 K (kcal/mol): -1686.0865625681
Atomization enthalpy at 298.15 K (kcal/mol): -1695.5694785761
Atomization free energy at 298.15 K (kcal/mol): -1560.201354569