Molecule SMILES: CCc1cc(on1)N
Rotational constants A, B, C (GHz): 5.41776, 1.27467, 1.10187
Dipole moment mu (Debye): 3.5547
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1084.6327
Zero-point vibrational energy (Hartree): 0.131009
Internal energy at 0 K (Hartree): -379.92956
Internal energy at 298.15 K (Hartree): -379.921638
Enthalpy at 298.15 K (Hartree): -379.920694
Free energy at 298.15 K (Hartree): -379.962108
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1544.434563435
Atomization energy at 298.15 K (kcal/mol): -1553.683418586
Atomization enthalpy at 298.15 K (kcal/mol): -1562.5739660981
Atomization free energy at 298.15 K (kcal/mol): -1437.485694529