Molecule SMILES: c1c(non1)CCC#N
Rotational constants A, B, C (GHz): 7.42164, 0.72557, 0.66634
Dipole moment mu (Debye): 2.2547
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.3193
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1533.0849
Zero-point vibrational energy (Hartree): 0.10133
Internal energy at 0 K (Hartree): -432.843925
Internal energy at 298.15 K (Hartree): -432.836052
Enthalpy at 298.15 K (Hartree): -432.835108
Free energy at 298.15 K (Hartree): -432.877826
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1438.588227842
Atomization energy at 298.15 K (kcal/mol): -1446.090725446
Atomization enthalpy at 298.15 K (kcal/mol): -1453.794653439
Atomization free energy at 298.15 K (kcal/mol): -1343.1095959471