Molecule SMILES: CN1C2C1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.07782, 1.28251, 1.06935
Dipole moment mu (Debye): 3.8266
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1140.5261
Zero-point vibrational energy (Hartree): 0.135207
Internal energy at 0 K (Hartree): -417.960551
Internal energy at 298.15 K (Hartree): -417.95195
Enthalpy at 298.15 K (Hartree): -417.951006
Free energy at 298.15 K (Hartree): -417.993725
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1660.033643906
Atomization energy at 298.15 K (kcal/mol): -1669.7456006991
Atomization enthalpy at 298.15 K (kcal/mol): -1679.228516707
Atomization free energy at 298.15 K (kcal/mol): -1544.350477229