Molecule SMILES: Cc1c(cccn1)CO
Rotational constants A, B, C (GHz): 2.50352, 1.49994, 0.94901
Dipole moment mu (Debye): 2.5616
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1209.7753
Zero-point vibrational energy (Hartree): 0.148524
Internal energy at 0 K (Hartree): -402.009058
Internal energy at 298.15 K (Hartree): -402.000453
Enthalpy at 298.15 K (Hartree): -401.999509
Free energy at 298.15 K (Hartree): -402.042563
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1839.076394313
Atomization energy at 298.15 K (kcal/mol): -1849.6750213231
Atomization enthalpy at 298.15 K (kcal/mol): -1859.750933336
Atomization free energy at 298.15 K (kcal/mol): -1717.223559148