Molecule SMILES: NC12COC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.68693, 1.51852, 1.21592
Dipole moment mu (Debye): 3.6318
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1036.8233
Zero-point vibrational energy (Hartree): 0.124364
Internal energy at 0 K (Hartree): -434.011851
Internal energy at 298.15 K (Hartree): -434.0033
Enthalpy at 298.15 K (Hartree): -434.002356
Free energy at 298.15 K (Hartree): -434.044527
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1543.620684262
Atomization energy at 298.15 K (kcal/mol): -1552.474836252
Atomization enthalpy at 298.15 K (kcal/mol): -1561.364756255
Atomization free energy at 298.15 K (kcal/mol): -1434.00239207