Molecule SMILES: CCCc1conc1N
Rotational constants A, B, C (GHz): 3.21995, 0.99492, 0.80768
Dipole moment mu (Debye): 3.3979
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1440.3077
Zero-point vibrational energy (Hartree): 0.15983
Internal energy at 0 K (Hartree): -419.212546
Internal energy at 298.15 K (Hartree): -419.203423
Enthalpy at 298.15 K (Hartree): -419.202479
Free energy at 298.15 K (Hartree): -419.246941
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1817.820154447
Atomization energy at 298.15 K (kcal/mol): -1828.98165703
Atomization enthalpy at 298.15 K (kcal/mol): -1839.650565048
Atomization free energy at 298.15 K (kcal/mol): -1689.5322144871