Molecule SMILES: CCCc1ncno1
Rotational constants A, B, C (GHz): 6.81718, 1.08831, 1.00642
Dipole moment mu (Debye): 2.0934
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1172.3185
Zero-point vibrational energy (Hartree): 0.131283
Internal energy at 0 K (Hartree): -379.936144
Internal energy at 298.15 K (Hartree): -379.928454
Enthalpy at 298.15 K (Hartree): -379.92751
Free energy at 298.15 K (Hartree): -379.969608
Heat capacity at 298.15 K (cal/mol K): 26.762
Atomization energy at 0 K (kcal/mol): -1548.5660826911
Atomization energy at 298.15 K (kcal/mol): -1557.96051993
Atomization enthalpy at 298.15 K (kcal/mol): -1566.851067442
Atomization free energy at 298.15 K (kcal/mol): -1442.192012029