Molecule SMILES: CC12OCC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.67651, 1.51178, 1.23259
Dipole moment mu (Debye): 4.2827
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1051.2965
Zero-point vibrational energy (Hartree): 0.135351
Internal energy at 0 K (Hartree): -417.97285
Internal energy at 298.15 K (Hartree): -417.964241
Enthalpy at 298.15 K (Hartree): -417.963297
Free energy at 298.15 K (Hartree): -418.005577
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1667.7513770971
Atomization energy at 298.15 K (kcal/mol): -1677.458313818
Atomization enthalpy at 298.15 K (kcal/mol): -1686.941229826
Atomization free energy at 298.15 K (kcal/mol): -1551.7877138971