Molecule SMILES: c1c(c2c(o1)CCC2)N
Rotational constants A, B, C (GHz): 3.03339, 1.52468, 1.03838
Dipole moment mu (Debye): 1.669
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1134.8029
Zero-point vibrational energy (Hartree): 0.150794
Internal energy at 0 K (Hartree): -401.979213
Internal energy at 298.15 K (Hartree): -401.971457
Enthalpy at 298.15 K (Hartree): -401.970513
Free energy at 298.15 K (Hartree): -402.011332
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1820.348388208
Atomization energy at 298.15 K (kcal/mol): -1831.479770359
Atomization enthalpy at 298.15 K (kcal/mol): -1841.555682372
Atomization free energy at 298.15 K (kcal/mol): -1697.625825569