Molecule SMILES: CC1(N=COC1=O)C#N
Rotational constants A, B, C (GHz): 2.37234, 1.63973, 1.42582
Dipole moment mu (Debye): 4.0752
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2989
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 949.8036
Zero-point vibrational energy (Hartree): 0.088863
Internal energy at 0 K (Hartree): -452.795859
Internal energy at 298.15 K (Hartree): -452.788061
Enthalpy at 298.15 K (Hartree): -452.787117
Free energy at 298.15 K (Hartree): -452.82838
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1420.6973187431
Atomization energy at 298.15 K (kcal/mol): -1427.358326778
Atomization enthalpy at 298.15 K (kcal/mol): -1434.4692587661
Atomization free energy at 298.15 K (kcal/mol): -1331.090288561