Molecule SMILES: CC1C2OC(C#N)C12O
Rotational constants A, B, C (GHz): 2.19185, 1.52912, 1.33866
Dipole moment mu (Debye): 3.7574
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1039.6834
Zero-point vibrational energy (Hartree): 0.122667
Internal energy at 0 K (Hartree): -437.842359
Internal energy at 298.15 K (Hartree): -437.833838
Enthalpy at 298.15 K (Hartree): -437.832894
Free energy at 298.15 K (Hartree): -437.875313
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1598.1380386731
Atomization energy at 298.15 K (kcal/mol): -1607.011643442
Atomization enthalpy at 298.15 K (kcal/mol): -1615.901563445
Atomization free energy at 298.15 K (kcal/mol): -1489.054384149