Molecule SMILES: C1C=CN(C1=O)CCO
Rotational constants A, B, C (GHz): 2.8155, 1.25402, 0.93144
Dipole moment mu (Debye): 2.9906
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1249.991
Zero-point vibrational energy (Hartree): 0.147704
Internal energy at 0 K (Hartree): -439.125187
Internal energy at 298.15 K (Hartree): -439.116355
Enthalpy at 298.15 K (Hartree): -439.115411
Free energy at 298.15 K (Hartree): -439.159479
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1775.272534211
Atomization energy at 298.15 K (kcal/mol): -1785.728089169
Atomization enthalpy at 298.15 K (kcal/mol): -1795.804001182
Atomization free energy at 298.15 K (kcal/mol): -1653.657524957