Molecule SMILES: O=C1CC2OC12C#N
Rotational constants A, B, C (GHz): 3.48946, 1.99386, 1.4333
Dipole moment mu (Debye): 4.7268
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 810.4642
Zero-point vibrational energy (Hartree): 0.070974
Internal energy at 0 K (Hartree): -397.374808
Internal energy at 298.15 K (Hartree): -397.368245
Enthalpy at 298.15 K (Hartree): -397.367301
Free energy at 298.15 K (Hartree): -397.405788
Heat capacity at 298.15 K (cal/mol K): 23.66
Atomization energy at 0 K (kcal/mol): -1209.27886899
Atomization energy at 298.15 K (kcal/mol): -1214.937745152
Atomization enthalpy at 298.15 K (kcal/mol): -1220.863312639
Atomization free energy at 298.15 K (kcal/mol): -1134.825553649