Molecule SMILES: C1CC1(C=O)NCC#N
Rotational constants A, B, C (GHz): 2.3036, 1.31437, 1.03407
Dipole moment mu (Debye): 3.2563
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1188.9254
Zero-point vibrational energy (Hartree): 0.134936
Internal energy at 0 K (Hartree): -418.001869
Internal energy at 298.15 K (Hartree): -417.992873
Enthalpy at 298.15 K (Hartree): -417.991929
Free energy at 298.15 K (Hartree): -418.036162
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1685.961060768
Atomization energy at 298.15 K (kcal/mol): -1695.425151506
Atomization enthalpy at 298.15 K (kcal/mol): -1704.908067514
Atomization free energy at 298.15 K (kcal/mol): -1570.9800766621