Molecule SMILES: Cn1c(c[nH]c1=O)N
Rotational constants A, B, C (GHz): 3.42135, 2.14828, 1.3354
Dipole moment mu (Debye): 4.5593
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 872.6653
Zero-point vibrational energy (Hartree): 0.119996
Internal energy at 0 K (Hartree): -396.033605
Internal energy at 298.15 K (Hartree): -396.025455
Enthalpy at 298.15 K (Hartree): -396.024511
Free energy at 298.15 K (Hartree): -396.065899
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1461.119565996
Atomization energy at 298.15 K (kcal/mol): -1469.336168842
Atomization enthalpy at 298.15 K (kcal/mol): -1477.633720349
Atomization free energy at 298.15 K (kcal/mol): -1360.388683771