Molecule SMILES: Cn1cc(nc1O)N
Rotational constants A, B, C (GHz): 3.98641, 1.76465, 1.23459
Dipole moment mu (Debye): 1.8773
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 939.2513
Zero-point vibrational energy (Hartree): 0.120128
Internal energy at 0 K (Hartree): -396.019458
Internal energy at 298.15 K (Hartree): -396.011399
Enthalpy at 298.15 K (Hartree): -396.010455
Free energy at 298.15 K (Hartree): -396.051746
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1452.242196173
Atomization energy at 298.15 K (kcal/mol): -1460.515902338
Atomization enthalpy at 298.15 K (kcal/mol): -1468.813453845
Atomization free energy at 298.15 K (kcal/mol): -1351.507548894