Molecule SMILES: Cc1c(onn1)NC
Rotational constants A, B, C (GHz): 3.41938, 1.85815, 1.22518
Dipole moment mu (Debye): 5.3048
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 959.4384
Zero-point vibrational energy (Hartree): 0.117445
Internal energy at 0 K (Hartree): -395.964852
Internal energy at 298.15 K (Hartree): -395.956367
Enthalpy at 298.15 K (Hartree): -395.955423
Free energy at 298.15 K (Hartree): -395.998456
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1417.976439719
Atomization energy at 298.15 K (kcal/mol): -1425.98282705
Atomization enthalpy at 298.15 K (kcal/mol): -1434.280378557
Atomization free energy at 298.15 K (kcal/mol): -1318.067594284