Molecule SMILES: O=C1CC2N1CC21CO1
Rotational constants A, B, C (GHz): 3.75953, 1.28072, 1.18949
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1049.2298
Zero-point vibrational energy (Hartree): 0.124266
Internal energy at 0 K (Hartree): -437.845888
Internal energy at 298.15 K (Hartree): -437.838615
Enthalpy at 298.15 K (Hartree): -437.837671
Free energy at 298.15 K (Hartree): -437.877882
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1600.352517934
Atomization energy at 298.15 K (kcal/mol): -1610.009253935
Atomization enthalpy at 298.15 K (kcal/mol): -1618.899173938
Atomization free energy at 298.15 K (kcal/mol): -1490.66645477