Molecule SMILES: CC12COCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.55433, 1.60647, 1.18718
Dipole moment mu (Debye): 3.8576
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1054.452
Zero-point vibrational energy (Hartree): 0.136894
Internal energy at 0 K (Hartree): -418.005305
Internal energy at 298.15 K (Hartree): -417.997203
Enthalpy at 298.15 K (Hartree): -417.996259
Free energy at 298.15 K (Hartree): -418.037786
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1688.1171816921
Atomization energy at 298.15 K (kcal/mol): -1698.142265476
Atomization enthalpy at 298.15 K (kcal/mol): -1707.625181484
Atomization free energy at 298.15 K (kcal/mol): -1571.999151278