Molecule SMILES: CCCCNCC#N
Rotational constants A, B, C (GHz): 10.63344, 0.57227, 0.55298
Dipole moment mu (Debye): 4.3653
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1975.5751
Zero-point vibrational energy (Hartree): 0.176548
Internal energy at 0 K (Hartree): -345.193122
Internal energy at 298.15 K (Hartree): -345.183305
Enthalpy at 298.15 K (Hartree): -345.18236
Free energy at 298.15 K (Hartree): -345.228722
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1845.812703428
Atomization energy at 298.15 K (kcal/mol): -1857.4272675091
Atomization enthalpy at 298.15 K (kcal/mol): -1868.689171532
Atomization free energy at 298.15 K (kcal/mol): -1714.2930921181