Molecule SMILES: CCCc1nc(co1)N
Rotational constants A, B, C (GHz): 5.23312, 0.78114, 0.72034
Dipole moment mu (Debye): 1.1447
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1617.9596
Zero-point vibrational energy (Hartree): 0.159976
Internal energy at 0 K (Hartree): -419.251466
Internal energy at 298.15 K (Hartree): -419.242207
Enthalpy at 298.15 K (Hartree): -419.241262
Free energy at 298.15 K (Hartree): -419.286401
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1842.242804727
Atomization energy at 298.15 K (kcal/mol): -1853.3189660861
Atomization enthalpy at 298.15 K (kcal/mol): -1863.987246595
Atomization free energy at 298.15 K (kcal/mol): -1714.2937196271