Molecule SMILES: CCc1c(ocn1)C#N
Rotational constants A, B, C (GHz): 2.16845, 1.75651, 0.98213
Dipole moment mu (Debye): 2.9029
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1137.1714
Zero-point vibrational energy (Hartree): 0.113522
Internal energy at 0 K (Hartree): -416.859716
Internal energy at 298.15 K (Hartree): -416.851631
Enthalpy at 298.15 K (Hartree): -416.850687
Free energy at 298.15 K (Hartree): -416.893488
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1597.1013938051
Atomization energy at 298.15 K (kcal/mol): -1605.360039754
Atomization enthalpy at 298.15 K (kcal/mol): -1613.656963752
Atomization free energy at 298.15 K (kcal/mol): -1495.164439282