Molecule SMILES: CNC12COC1C2C#N
Rotational constants A, B, C (GHz): 2.3738, 1.43643, 1.10358
Dipole moment mu (Debye): 5.3027
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1138.4957
Zero-point vibrational energy (Hartree): 0.135563
Internal energy at 0 K (Hartree): -417.956614
Internal energy at 298.15 K (Hartree): -417.947951
Enthalpy at 298.15 K (Hartree): -417.947007
Free energy at 298.15 K (Hartree): -417.990351
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1657.563140973
Atomization energy at 298.15 K (kcal/mol): -1667.236192208
Atomization enthalpy at 298.15 K (kcal/mol): -1676.719108216
Atomization free energy at 298.15 K (kcal/mol): -1542.233261863