Molecule SMILES: c1c[nH]cc1CCC#N
Rotational constants A, B, C (GHz): 6.49766, 0.7055, 0.667
Dipole moment mu (Debye): 5.998
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1611.1128
Zero-point vibrational energy (Hartree): 0.137936
Internal energy at 0 K (Hartree): -380.927111
Internal energy at 298.15 K (Hartree): -380.918692
Enthalpy at 298.15 K (Hartree): -380.917748
Free energy at 298.15 K (Hartree): -380.961381
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1775.7255957091
Atomization energy at 298.15 K (kcal/mol): -1785.5523866491
Atomization enthalpy at 298.15 K (kcal/mol): -1795.035302657
Atomization free energy at 298.15 K (kcal/mol): -1660.9862025681