Molecule SMILES: CCc1cc(on1)NC
Rotational constants A, B, C (GHz): 5.01149, 0.85578, 0.7793
Dipole moment mu (Debye): 3.6946
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1526.3051
Zero-point vibrational energy (Hartree): 0.159063
Internal energy at 0 K (Hartree): -419.211251
Internal energy at 298.15 K (Hartree): -419.201741
Enthalpy at 298.15 K (Hartree): -419.200797
Free energy at 298.15 K (Hartree): -419.2463
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1817.007530292
Atomization energy at 298.15 K (kcal/mol): -1827.926186892
Atomization enthalpy at 298.15 K (kcal/mol): -1838.5950949101
Atomization free energy at 298.15 K (kcal/mol): -1689.1299812181