Molecule SMILES: OC12CCN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.56889, 1.9453, 1.521
Dipole moment mu (Debye): 1.586
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 900.8502
Zero-point vibrational energy (Hartree): 0.125124
Internal energy at 0 K (Hartree): -437.862589
Internal energy at 298.15 K (Hartree): -437.855445
Enthalpy at 298.15 K (Hartree): -437.854501
Free energy at 298.15 K (Hartree): -437.893903
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1610.8325457431
Atomization energy at 298.15 K (kcal/mol): -1620.570230405
Atomization enthalpy at 298.15 K (kcal/mol): -1629.460150408
Atomization free energy at 298.15 K (kcal/mol): -1500.7197764591