Molecule SMILES: CCCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 1.70926, 1.36853, 0.87216
Dipole moment mu (Debye): 4.6135
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1409.1426
Zero-point vibrational energy (Hartree): 0.181919
Internal energy at 0 K (Hartree): -383.266909
Internal energy at 298.15 K (Hartree): -383.256846
Enthalpy at 298.15 K (Hartree): -383.255902
Free energy at 298.15 K (Hartree): -383.303037
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1988.2666590631
Atomization energy at 298.15 K (kcal/mol): -2000.6160361831
Atomization enthalpy at 298.15 K (kcal/mol): -2012.470936211
Atomization free energy at 298.15 K (kcal/mol): -1847.9512541001