Molecule SMILES: CCCc1nc(on1)C
Rotational constants A, B, C (GHz): 4.65964, 0.80817, 0.72424
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1616.6369
Zero-point vibrational energy (Hartree): 0.158678
Internal energy at 0 K (Hartree): -419.236949
Internal energy at 298.15 K (Hartree): -419.227528
Enthalpy at 298.15 K (Hartree): -419.226583
Free energy at 298.15 K (Hartree): -419.272439
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1833.133256574
Atomization energy at 298.15 K (kcal/mol): -1844.1077614751
Atomization enthalpy at 298.15 K (kcal/mol): -1854.7760419841
Atomization free energy at 298.15 K (kcal/mol): -1705.5324389691