Molecule SMILES: CCc1cnoc1C#N
Rotational constants A, B, C (GHz): 2.01687, 1.6247, 0.95293
Dipole moment mu (Debye): 4.4511
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1191.7971
Zero-point vibrational energy (Hartree): 0.11299
Internal energy at 0 K (Hartree): -416.819631
Internal energy at 298.15 K (Hartree): -416.811445
Enthalpy at 298.15 K (Hartree): -416.810501
Free energy at 298.15 K (Hartree): -416.853398
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1571.9476955401
Atomization energy at 298.15 K (kcal/mol): -1580.14296308
Atomization enthalpy at 298.15 K (kcal/mol): -1588.439887078
Atomization free energy at 298.15 K (kcal/mol): -1470.0076034721