Molecule SMILES: CC1(O)CN2CC12C#N
Rotational constants A, B, C (GHz): 2.27214, 1.66319, 1.29465
Dipole moment mu (Debye): 4.5603
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1036.9458
Zero-point vibrational energy (Hartree): 0.134854
Internal energy at 0 K (Hartree): -417.973513
Internal energy at 298.15 K (Hartree): -417.964976
Enthalpy at 298.15 K (Hartree): -417.964032
Free energy at 298.15 K (Hartree): -418.006262
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1668.1674155641
Atomization energy at 298.15 K (kcal/mol): -1677.919532933
Atomization enthalpy at 298.15 K (kcal/mol): -1687.402448941
Atomization free energy at 298.15 K (kcal/mol): -1552.217557562