Molecule SMILES: CC1(C#N)C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.96647, 1.1437, 1.0939
Dipole moment mu (Debye): 2.285
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1112.7183
Zero-point vibrational energy (Hartree): 0.111892
Internal energy at 0 K (Hartree): -416.789109
Internal energy at 298.15 K (Hartree): -416.781089
Enthalpy at 298.15 K (Hartree): -416.780145
Free energy at 298.15 K (Hartree): -416.82167
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1552.794865842
Atomization energy at 298.15 K (kcal/mol): -1561.0942998761
Atomization enthalpy at 298.15 K (kcal/mol): -1569.391223874
Atomization free energy at 298.15 K (kcal/mol): -1450.09799792