Molecule SMILES: Cn1cc(c(n1)N)CO
Rotational constants A, B, C (GHz): 2.35899, 1.34146, 0.86637
Dipole moment mu (Debye): 1.4779
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1315.0706
Zero-point vibrational energy (Hartree): 0.148108
Internal energy at 0 K (Hartree): -435.277971
Internal energy at 298.15 K (Hartree): -435.268244
Enthalpy at 298.15 K (Hartree): -435.2673
Free energy at 298.15 K (Hartree): -435.31402
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1710.270759428
Atomization energy at 298.15 K (kcal/mol): -1720.164066322
Atomization enthalpy at 298.15 K (kcal/mol): -1730.239978335
Atomization free energy at 298.15 K (kcal/mol): -1589.398093321