Molecule SMILES: CCc1c(cco1)N
Rotational constants A, B, C (GHz): 3.10394, 1.8364, 1.23493
Dipole moment mu (Debye): 1.5641
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 994.317
Zero-point vibrational energy (Hartree): 0.142767
Internal energy at 0 K (Hartree): -363.892451
Internal energy at 298.15 K (Hartree): -363.884258
Enthalpy at 298.15 K (Hartree): -363.883313
Free energy at 298.15 K (Hartree): -363.925551
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1669.752503298
Atomization energy at 298.15 K (kcal/mol): -1679.720483763
Atomization enthalpy at 298.15 K (kcal/mol): -1689.203399771
Atomization free energy at 298.15 K (kcal/mol): -1556.772645393