Molecule SMILES: Cn1c(ccn1)CO
Rotational constants A, B, C (GHz): 3.47102, 1.81584, 1.21029
Dipole moment mu (Debye): 3.6966
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 961.4718
Zero-point vibrational energy (Hartree): 0.131189
Internal energy at 0 K (Hartree): -379.932574
Internal energy at 298.15 K (Hartree): -379.92437
Enthalpy at 298.15 K (Hartree): -379.923426
Free energy at 298.15 K (Hartree): -379.966307
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1546.325875561
Atomization energy at 298.15 K (kcal/mol): -1555.397773174
Atomization enthalpy at 298.15 K (kcal/mol): -1564.288320686
Atomization free energy at 298.15 K (kcal/mol): -1440.12060482