Molecule SMILES: CCCc1nc(no1)C
Rotational constants A, B, C (GHz): 5.41438, 0.77774, 0.72563
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1630.7609
Zero-point vibrational energy (Hartree): 0.158794
Internal energy at 0 K (Hartree): -419.236906
Internal energy at 298.15 K (Hartree): -419.227541
Enthalpy at 298.15 K (Hartree): -419.226596
Free energy at 298.15 K (Hartree): -419.272522
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1833.106273687
Atomization energy at 298.15 K (kcal/mol): -1844.115919092
Atomization enthalpy at 298.15 K (kcal/mol): -1854.784199601
Atomization free energy at 298.15 K (kcal/mol): -1705.584522216