Molecule SMILES: CCCc1nc(co1)C
Rotational constants A, B, C (GHz): 5.21183, 0.77359, 0.71577
Dipole moment mu (Debye): 1.071
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1664.3159
Zero-point vibrational energy (Hartree): 0.170722
Internal energy at 0 K (Hartree): -403.204396
Internal energy at 298.15 K (Hartree): -403.194922
Enthalpy at 298.15 K (Hartree): -403.193977
Free energy at 298.15 K (Hartree): -403.239718
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1961.310127441
Atomization energy at 298.15 K (kcal/mol): -1973.1405546181
Atomization enthalpy at 298.15 K (kcal/mol): -1984.401831132
Atomization free energy at 298.15 K (kcal/mol): -1827.226514357