Molecule SMILES: CCCCc1ncno1
Rotational constants A, B, C (GHz): 5.43932, 0.68205, 0.65476
Dipole moment mu (Debye): 2.1808
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1753.6993
Zero-point vibrational energy (Hartree): 0.159713
Internal energy at 0 K (Hartree): -419.224664
Internal energy at 298.15 K (Hartree): -419.215636
Enthalpy at 298.15 K (Hartree): -419.214692
Free energy at 298.15 K (Hartree): -419.26041
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1825.4243085091
Atomization energy at 298.15 K (kcal/mol): -1836.6454244471
Atomization enthalpy at 298.15 K (kcal/mol): -1847.3143324651
Atomization free energy at 298.15 K (kcal/mol): -1697.984133208