Molecule SMILES: O=CC1COC(=N1)C#N
Rotational constants A, B, C (GHz): 4.38208, 0.99569, 0.90834
Dipole moment mu (Debye): 3.7023
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1218.2496
Zero-point vibrational energy (Hartree): 0.089057
Internal energy at 0 K (Hartree): -452.765726
Internal energy at 298.15 K (Hartree): -452.757899
Enthalpy at 298.15 K (Hartree): -452.756955
Free energy at 298.15 K (Hartree): -452.799156
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1401.788590046
Atomization energy at 298.15 K (kcal/mol): -1408.43140032
Atomization enthalpy at 298.15 K (kcal/mol): -1415.5423323081
Atomization free energy at 298.15 K (kcal/mol): -1312.751965545