Molecule SMILES: N#CC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.83136, 1.53512, 1.23325
Dipole moment mu (Debye): 2.096
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 935.8042
Zero-point vibrational energy (Hartree): 0.088067
Internal energy at 0 K (Hartree): -415.474231
Internal energy at 298.15 K (Hartree): -415.467418
Enthalpy at 298.15 K (Hartree): -415.466474
Free energy at 298.15 K (Hartree): -415.505335
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1355.548706854
Atomization energy at 298.15 K (kcal/mol): -1362.828438763
Atomization enthalpy at 298.15 K (kcal/mol): -1369.939370751
Atomization free energy at 298.15 K (kcal/mol): -1265.308520091