Molecule SMILES: C1C(=O)CC12CN2
Rotational constants A, B, C (GHz): 7.59876, 1.79373, 1.66031
Dipole moment mu (Debye): 2.5522
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 746.2553
Zero-point vibrational energy (Hartree): 0.112831
Internal energy at 0 K (Hartree): -324.5518
Internal energy at 298.15 K (Hartree): -324.545426
Enthalpy at 298.15 K (Hartree): -324.544482
Free energy at 298.15 K (Hartree): -324.582384
Heat capacity at 298.15 K (cal/mol K): 23.914
Atomization energy at 0 K (kcal/mol): -1360.1816058011
Atomization energy at 298.15 K (kcal/mol): -1368.624739396
Atomization enthalpy at 298.15 K (kcal/mol): -1376.329922407
Atomization free energy at 298.15 K (kcal/mol): -1268.121015429