Molecule SMILES: CCC(O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.00894, 1.08004, 0.95507
Dipole moment mu (Debye): 2.496
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1321.078
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -440.311702
Internal energy at 298.15 K (Hartree): -440.302104
Enthalpy at 298.15 K (Hartree): -440.30116
Free energy at 298.15 K (Hartree): -440.346447
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1891.9697554321
Atomization energy at 298.15 K (kcal/mol): -1903.721743984
Atomization enthalpy at 298.15 K (kcal/mol): -1914.983648007
Atomization free energy at 298.15 K (kcal/mol): -1757.268045983