Molecule SMILES: Cc1c(non1)NC
Rotational constants A, B, C (GHz): 3.39569, 1.85951, 1.22184
Dipole moment mu (Debye): 4.8762
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 960.0246
Zero-point vibrational energy (Hartree): 0.118626
Internal energy at 0 K (Hartree): -395.946049
Internal energy at 298.15 K (Hartree): -395.938113
Enthalpy at 298.15 K (Hartree): -395.937169
Free energy at 298.15 K (Hartree): -395.978465
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1406.177387992
Atomization energy at 298.15 K (kcal/mol): -1414.528277764
Atomization enthalpy at 298.15 K (kcal/mol): -1422.825829271
Atomization free energy at 298.15 K (kcal/mol): -1305.523061865