Molecule SMILES: CCCc1ncc(o1)N
Rotational constants A, B, C (GHz): 4.21179, 0.8449, 0.73912
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1572.9824
Zero-point vibrational energy (Hartree): 0.15977
Internal energy at 0 K (Hartree): -419.250775
Internal energy at 298.15 K (Hartree): -419.24144
Enthalpy at 298.15 K (Hartree): -419.240496
Free energy at 298.15 K (Hartree): -419.285781
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1841.809196008
Atomization energy at 298.15 K (kcal/mol): -1852.8376666831
Atomization enthalpy at 298.15 K (kcal/mol): -1863.5065747011
Atomization free energy at 298.15 K (kcal/mol): -1713.904664047