Molecule SMILES: CCCCNC(C)C#N
Rotational constants A, B, C (GHz): 4.40332, 0.53359, 0.49203
Dipole moment mu (Debye): 4.5184
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 2270.6431
Zero-point vibrational energy (Hartree): 0.204385
Internal energy at 0 K (Hartree): -384.483789
Internal energy at 298.15 K (Hartree): -384.472518
Enthalpy at 298.15 K (Hartree): -384.471573
Free energy at 298.15 K (Hartree): -384.521518
Heat capacity at 298.15 K (cal/mol K): 39.461
Atomization energy at 0 K (kcal/mol): -2124.018191069
Atomization energy at 298.15 K (kcal/mol): -2137.386642805
Atomization enthalpy at 298.15 K (kcal/mol): -2150.426907334
Atomization free energy at 298.15 K (kcal/mol): -1971.336466243