Molecule SMILES: CCCCCNCC#N
Rotational constants A, B, C (GHz): 9.94894, 0.39343, 0.38417
Dipole moment mu (Debye): 4.3687
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 2794.634
Zero-point vibrational energy (Hartree): 0.204932
Internal energy at 0 K (Hartree): -384.481653
Internal energy at 298.15 K (Hartree): -384.470475
Enthalpy at 298.15 K (Hartree): -384.469531
Free energy at 298.15 K (Hartree): -384.519466
Heat capacity at 298.15 K (cal/mol K): 38.54
Atomization energy at 0 K (kcal/mol): -2122.677831845
Atomization energy at 298.15 K (kcal/mol): -2136.1046419181
Atomization enthalpy at 298.15 K (kcal/mol): -2149.145533956
Atomization free energy at 298.15 K (kcal/mol): -1970.0488177751