Molecule SMILES: c1cnoc1CCC#N
Rotational constants A, B, C (GHz): 6.86362, 0.73919, 0.69342
Dipole moment mu (Debye): 3.6555
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1523.0134
Zero-point vibrational energy (Hartree): 0.11351
Internal energy at 0 K (Hartree): -416.821859
Internal energy at 298.15 K (Hartree): -416.813848
Enthalpy at 298.15 K (Hartree): -416.812904
Free energy at 298.15 K (Hartree): -416.855937
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1573.3457855921
Atomization energy at 298.15 K (kcal/mol): -1581.6508672071
Atomization enthalpy at 298.15 K (kcal/mol): -1589.947791205
Atomization free energy at 298.15 K (kcal/mol): -1471.600848823