Molecule SMILES: c1conc1OCC#N
Rotational constants A, B, C (GHz): 7.60713, 0.79809, 0.72557
Dipole moment mu (Debye): 3.7666
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1419.7513
Zero-point vibrational energy (Hartree): 0.089526
Internal energy at 0 K (Hartree): -452.73316
Internal energy at 298.15 K (Hartree): -452.72559
Enthalpy at 298.15 K (Hartree): -452.724646
Free energy at 298.15 K (Hartree): -452.766394
Heat capacity at 298.15 K (cal/mol K): 26.555
Atomization energy at 0 K (kcal/mol): -1381.353131952
Atomization energy at 298.15 K (kcal/mol): -1388.157212039
Atomization enthalpy at 298.15 K (kcal/mol): -1395.268144027
Atomization free energy at 298.15 K (kcal/mol): -1292.193515687