Molecule SMILES: CCc1c(con1)NC
Rotational constants A, B, C (GHz): 2.02783, 1.49938, 0.92583
Dipole moment mu (Debye): 3.9404
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1296.9237
Zero-point vibrational energy (Hartree): 0.159385
Internal energy at 0 K (Hartree): -419.198977
Internal energy at 298.15 K (Hartree): -419.189738
Enthalpy at 298.15 K (Hartree): -419.188794
Free energy at 298.15 K (Hartree): -419.233366
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1809.3054848261
Atomization energy at 298.15 K (kcal/mol): -1820.394196365
Atomization enthalpy at 298.15 K (kcal/mol): -1831.063104383
Atomization free energy at 298.15 K (kcal/mol): -1681.013779812