Molecule SMILES: CCC1NC1(C)C=O
Rotational constants A, B, C (GHz): 3.44591, 1.32498, 1.09472
Dipole moment mu (Debye): 2.2474
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1147.7683
Zero-point vibrational energy (Hartree): 0.163624
Internal energy at 0 K (Hartree): -365.061755
Internal energy at 298.15 K (Hartree): -365.052519
Enthalpy at 298.15 K (Hartree): -365.051574
Free energy at 298.15 K (Hartree): -365.095799
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1775.64966712
Atomization energy at 298.15 K (kcal/mol): -1786.7402611861
Atomization enthalpy at 298.15 K (kcal/mol): -1797.409169204
Atomization free energy at 298.15 K (kcal/mol): -1649.891215939