Molecule SMILES: CCC1C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.28017, 1.48035, 1.03232
Dipole moment mu (Debye): 4.8141
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1212.1307
Zero-point vibrational energy (Hartree): 0.171435
Internal energy at 0 K (Hartree): -440.334115
Internal energy at 298.15 K (Hartree): -440.324803
Enthalpy at 298.15 K (Hartree): -440.323859
Free energy at 298.15 K (Hartree): -440.368213
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1906.0341146491
Atomization energy at 298.15 K (kcal/mol): -1917.965570775
Atomization enthalpy at 298.15 K (kcal/mol): -1929.2274747981
Atomization free energy at 298.15 K (kcal/mol): -1770.9264068771