Molecule SMILES: Cn1cc(nn1)C(=O)N
Rotational constants A, B, C (GHz): 4.5963, 1.06207, 0.86747
Dipole moment mu (Debye): 2.7075
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1270.0989
Zero-point vibrational energy (Hartree): 0.113672
Internal energy at 0 K (Hartree): -450.167792
Internal energy at 298.15 K (Hartree): -450.15923
Enthalpy at 298.15 K (Hartree): -450.158285
Free energy at 298.15 K (Hartree): -450.201739
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1492.870893887
Atomization energy at 298.15 K (kcal/mol): -1500.828963025
Atomization enthalpy at 298.15 K (kcal/mol): -1509.125259514
Atomization free energy at 298.15 K (kcal/mol): -1390.427539601