Molecule SMILES: NC12COC1C2C#N
Rotational constants A, B, C (GHz): 3.39799, 1.87079, 1.53552
Dipole moment mu (Debye): 5.093
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 837.7916
Zero-point vibrational energy (Hartree): 0.10773
Internal energy at 0 K (Hartree): -378.678072
Internal energy at 298.15 K (Hartree): -378.670954
Enthalpy at 298.15 K (Hartree): -378.67001
Free energy at 298.15 K (Hartree): -378.709297
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1386.966199957
Atomization energy at 298.15 K (kcal/mol): -1394.942466856
Atomization enthalpy at 298.15 K (kcal/mol): -1402.647022358
Atomization free energy at 298.15 K (kcal/mol): -1292.558098416