Molecule SMILES: CCCc1c(cco1)N
Rotational constants A, B, C (GHz): 3.00007, 1.00826, 0.79938
Dipole moment mu (Debye): 1.4473
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1479.5785
Zero-point vibrational energy (Hartree): 0.171198
Internal energy at 0 K (Hartree): -403.181438
Internal energy at 298.15 K (Hartree): -403.17195
Enthalpy at 298.15 K (Hartree): -403.171006
Free energy at 298.15 K (Hartree): -403.216537
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1946.9037758191
Atomization energy at 298.15 K (kcal/mol): -1958.72541787
Atomization enthalpy at 298.15 K (kcal/mol): -1969.987321893
Atomization free energy at 298.15 K (kcal/mol): -1812.6802282281