Molecule SMILES: CC12OCC1NC2C#N
Rotational constants A, B, C (GHz): 2.48609, 1.48948, 1.34837
Dipole moment mu (Debye): 5.928
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1039.3394
Zero-point vibrational energy (Hartree): 0.135903
Internal energy at 0 K (Hartree): -417.972083
Internal energy at 298.15 K (Hartree): -417.963868
Enthalpy at 298.15 K (Hartree): -417.962924
Free energy at 298.15 K (Hartree): -418.004968
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1667.270077694
Atomization energy at 298.15 K (kcal/mol): -1677.2242529611
Atomization enthalpy at 298.15 K (kcal/mol): -1686.707168969
Atomization free energy at 298.15 K (kcal/mol): -1551.405560916